CID 163108990

3-[(1s,2s)-2-(13-methyltetradecyl)cyclopropyl]propanoic acid

Structural Information

Molecular Formula
C21H40O2
SMILES
CC(C)CCCCCCCCCCCC[C@H]1C[C@@H]1CCC(=O)O
InChI
InChI=1S/C21H40O2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-17-20(19)15-16-21(22)23/h18-20H,3-17H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKey
GKMXVYVRGTXGGN-PMACEKPBSA-N
Compound name
3-[(1S,2S)-2-(13-methyltetradecyl)cyclopropyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.30283 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 184.1
[M+Na]+ 347.29205 187.5
[M-H]- 323.29555 185.3
[M+NH4]+ 342.33665 193.4
[M+K]+ 363.26599 182.4
[M+H-H2O]+ 307.30009 176.8
[M+HCOO]- 369.30103 200.9
[M+CH3COO]- 383.31668 215.5
[M+Na-2H]- 345.27750 180.9
[M]+ 324.30228 191.6
[M]- 324.30338 191.6
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.