CID 12304080

Corynomycolic acid

Structural Information

Molecular Formula
C32H64O3
SMILES
CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O
InChI
InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)
InChIKey
CUEQHYJSSUSIFI-UHFFFAOYSA-N
Compound name
3-hydroxy-2-tetradecyloctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

187
Patents

496.48553 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.49281 239.1
[M+Na]+ 519.47475 243.6
[M-H]- 495.47825 223.8
[M+NH4]+ 514.51935 236.9
[M+K]+ 535.44869 244.3
[M+H-H2O]+ 479.48279 238.0
[M+HCOO]- 541.48373 239.6
[M+CH3COO]- 555.49938 246.0
[M+Na-2H]- 517.46020 223.8
[M]+ 496.48498 237.6
[M]- 496.48608 237.6
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