Dataset

1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80117 contains the MS mass spectrum of 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0.0.0]docos-13-en-7-yl acetate with the InChIkey VDHYPSXGMGKEHS-UHFFFAOYSA-N.

Chemical Information

InChI	InChI=1S/C39H61NO5/c1-26(41)45-31-13-14-37(6)30(34(31,2)3)12-15-39(8)32(37)29(42)24-27-28-25-36(5,17-16-35(28,4)18-19-38(27,39)7)33(43)44-23-22-40-20-10-9-11-21-40/h24,28,30-32H,9-23,25H2,1-8H3
SMILES	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)OCCN6CCCCC6)C)C)C)C
InChI Key	VDHYPSXGMGKEHS-UHFFFAOYSA-N
Molecular Formula	C39H61NO5
Exact Mass	623.455 g/mol

Data and Resources

1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-pipe...HTML

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Related Molecule ⌄

2-piperidin-1-ylethyl 10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML80117
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	2-piperidin-1-ylethyl 10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1315754	ChEMBL
SCHEMBL14029274	SureChEMBL
3350516	PubChem
The data in this table is sourced from UniChem at EBI.