CID 441446

Chaulmoogric acid

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1

InChIKey

XMVQWNRDPAAMJB-QGZVFWFLSA-N

Compound name

13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 1498
Patents: 280.24023 Da
Monoisotopic Mass: 7.0
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]+	281.247506	176.5
[M+Na]+	303.229448	178.4
[M-H]-	279.232954	176.4
[M+NH4]+	298.274053	193.2
[M+K]+	319.203388	174.5
[M+H-H2O]+	263.237490	169.5
[M+HCOO]-	325.238431	195.3
[M+CH3COO]-	339.254081	200.2
[M+Na-2H]-	301.214896	174.6
[M]+	280.23968142	178.5
[M]-	280.24077858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe