CID 131839790

Isogorlic acid

Structural Information

Molecular Formula
C18H30O2
SMILES
C1CC(C=C1)CCCCCCCC/C=C\CCC(=O)O
InChI
InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h6,8,11,14,17H,1-5,7,9-10,12-13,15-16H2,(H,19,20)/b8-6-
InChIKey
LZZANLYIVGPJEZ-VURMDHGXSA-N
Compound name
(Z)-13-cyclopent-2-en-1-yltridec-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.231856 175.4
[M+Na]+ 301.213798 177.7
[M-H]- 277.217304 175.4
[M+NH4]+ 296.258403 192.2
[M+K]+ 317.187738 173.2
[M+H-H2O]+ 261.221840 168.5
[M+HCOO]- 323.222781 194.4
[M+CH3COO]- 337.238431 198.7
[M+Na-2H]- 299.199246 173.6
[M]+ 278.22403142 176.6
[M]- 278.22512858 176.6
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.