CID 441446

Chaulmoogric acid

Structural Information

Molecular Formula
C18H32O2
SMILES
C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1
InChIKey
XMVQWNRDPAAMJB-QGZVFWFLSA-N
Compound name
13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1357
Patents

280.24023 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 176.5
[M+Na]+ 303.22945 178.4
[M-H]- 279.23295 176.4
[M+NH4]+ 298.27405 193.2
[M+K]+ 319.20339 174.5
[M+H-H2O]+ 263.23749 169.5
[M+HCOO]- 325.23843 195.3
[M+CH3COO]- 339.25408 200.2
[M+Na-2H]- 301.21490 174.6
[M]+ 280.23968 178.5
[M]- 280.24078 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe