CID 52921767

Mycolipenic acid (c25)

Structural Information

Molecular Formula
C25H48O2
SMILES
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C25H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-23(3)21-24(4)25(26)27/h21-23H,5-20H2,1-4H3,(H,26,27)/b24-21+/t22-,23-/m0/s1
InChIKey
FHYFYGGFILKFMB-RVTQGIHGSA-N
Compound name
(E,4S,6S)-2,4,6-trimethyldocos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.36542 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.37270 210.6
[M+Na]+ 403.35464 209.3
[M-H]- 379.35814 206.2
[M+NH4]+ 398.39924 210.8
[M+K]+ 419.32858 204.9
[M+H-H2O]+ 363.36268 203.3
[M+HCOO]- 425.36362 212.7
[M+CH3COO]- 439.37927 226.0
[M+Na-2H]- 401.34009 202.0
[M]+ 380.36487 216.0
[M]- 380.36597 216.0
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.