CID 51351687

Gorlisaeure

Structural Information

Molecular Formula
C18H30O2
SMILES
C1C[C@H](C=C1)CCCCCC/C=C\CCCCC(=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/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2-/t17-/m0/s1
InChIKey
XADKGDBMULSEAC-MMTGSJLXSA-N
Compound name
(Z)-13-[(1R)-cyclopent-2-en-1-yl]tridec-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

278.22458 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 175.4
[M+Na]+ 301.21380 177.7
[M-H]- 277.21730 175.4
[M+NH4]+ 296.25840 192.2
[M+K]+ 317.18774 173.2
[M+H-H2O]+ 261.22184 168.5
[M+HCOO]- 323.22278 194.4
[M+CH3COO]- 337.23843 198.7
[M+Na-2H]- 299.19925 173.6
[M]+ 278.22403 176.6
[M]- 278.22513 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

patents stripe