CID 137323817

11,12-epoxy-17-bromo-8s-hydroxy-9e-heptadecen-16-ynoic acid

Structural Information

Molecular Formula
C17H25BrO4
SMILES
C(CCCC(=O)O)CC[C@@H](/C=C/C1C(O1)CCCC#CBr)O
InChI
InChI=1S/C17H25BrO4/c18-13-7-3-5-9-15-16(22-15)12-11-14(19)8-4-1-2-6-10-17(20)21/h11-12,14-16,19H,1-6,8-10H2,(H,20,21)/b12-11+/t14-,15?,16?/m0/s1
InChIKey
AXEPHILFMYPAOZ-OSSVZDDVSA-N
Compound name
(E,8S)-10-[3-(5-bromopent-4-ynyl)oxiran-2-yl]-8-hydroxydec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.09363 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.10091 174.3
[M+Na]+ 395.08285 188.9
[M-H]- 371.08635 177.6
[M+NH4]+ 390.12745 184.3
[M+K]+ 411.05679 173.1
[M+H-H2O]+ 355.09089 168.9
[M+HCOO]- 417.09183 187.5
[M+CH3COO]- 431.10748 215.3
[M+Na-2H]- 393.06830 176.0
[M]+ 372.09308 192.0
[M]- 372.09418 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.