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]+ 311.294446 180.0
[M+Na]+ 333.276388 183.8
[M-H]- 309.279894 181.3
[M+NH4]+ 328.320993 189.9
[M+K]+ 349.250328 178.9
[M+H-H2O]+ 293.284430 172.8
[M+HCOO]- 355.285371 197.1
[M+CH3COO]- 369.301021 212.7
[M+Na-2H]- 331.261836 177.3
[M]+ 310.28662142 187.1
[M]- 310.28771858 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.