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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.310106	184.1
[M+Na]+	347.292048	187.5
[M-H]-	323.295554	185.3
[M+NH4]+	342.336653	193.4
[M+K]+	363.265988	182.4
[M+H-H2O]+	307.300090	176.8
[M+HCOO]-	369.301031	200.9
[M+CH3COO]-	383.316681	215.5
[M+Na-2H]-	345.277496	180.9
[M]+	324.30228142	191.6
[M]-	324.30337858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.