CID 49871720

3-[(1s,2s)-2-(12-methyltridecyl)cyclopropyl]propanoic acid

Structural Information

Molecular Formula
C20H38O2
SMILES
CC(C)CCCCCCCCCCC[C@H]1C[C@@H]1CCC(=O)O
InChI
InChI=1S/C20H38O2/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-18-16-19(18)14-15-20(21)22/h17-19H,3-16H2,1-2H3,(H,21,22)/t18-,19-/m0/s1
InChIKey
MLUVGOHIKYMWQZ-OALUTQOASA-N
Compound name
3-[(1S,2S)-2-(12-methyltridecyl)cyclopropyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.28717 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 180.0
[M+Na]+ 333.27639 183.8
[M-H]- 309.27989 181.3
[M+NH4]+ 328.32099 189.9
[M+K]+ 349.25033 178.9
[M+H-H2O]+ 293.28443 172.8
[M+HCOO]- 355.28537 197.1
[M+CH3COO]- 369.30102 212.7
[M+Na-2H]- 331.26184 177.3
[M]+ 310.28662 187.1
[M]- 310.28772 187.1
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.