Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

MS (FAB, 3-NBA): m/z (%) = 448/450 (16/13) [M]+, 447/449 (33/40) [M-H]+, 417/419 (82/60) [M-OCH3]+, 337 (36) [M-OCH3-HBr]+, 255 (19) [C19H27]+, 253 (22) [C19H25]+, 213 (16) [C16H21]+.HRMS (FAB, 3-NBA): m/z = calcd for C26H4179BrO [M]+: 448.2341; found: 448.2776.

Chemical Information

InChI	InChI=1S/C26H41BrO/c1-15(18-11-16(18)14-27)20-5-6-21-19-12-23(28-4)26-13-17(26)7-10-25(26,3)22(19)8-9-24(20,21)2/h15-23H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1
SMILES	BrC[C@H]1C[C@@H]1[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@]23[C@]1(C)CC[C@@H]3C2)OC)C
InChIKey	XPMFNYCXXXHKST-VVBRJHLJSA-N
Exact Mass	449.507 g/mol

Data and Resources

mass spectrometry (MS)HTML

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Related Molecule ⌄

nfdi4chem-mol7667 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.14272/XPMFNYCXXXHKST-VVBRJHLJSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/XPMFNYCXXXHKST-VVBRJHLJSA-N/CHMO0000470
Version
Author	Savumiga Shanmugamani
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-08-27T12:45:43Z
Related Molecule	nfdi4chem-mol7667 (Unknown Molecule)

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.