CID 137323823

Schembl29370364

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

C1CC2C3CCC(CC3C2C=C1)CCCCCCCC(=O)O

InChI

InChI=1S/C20H32O2/c21-20(22)11-5-3-1-2-4-8-15-12-13-18-16-9-6-7-10-17(16)19(18)14-15/h7,10,15-19H,1-6,8-9,11-14H2,(H,21,22)

InChIKey

ZKRGEQPJMSDUDI-UHFFFAOYSA-N

Compound name

8-(1,2,3,4,4a,4b,5,6,8a,8b-decahydrobiphenylen-2-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 304.24023 Da
Monoisotopic Mass: 6.5
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]+	305.247506	174.6
[M+Na]+	327.229448	175.2
[M-H]-	303.232954	175.9
[M+NH4]+	322.274053	184.2
[M+K]+	343.203388	173.8
[M+H-H2O]+	287.237490	162.7
[M+HCOO]-	349.238431	185.6
[M+CH3COO]-	363.254081	209.5
[M+Na-2H]-	325.214896	174.3
[M]+	304.23968142	180.1
[M]-	304.24077858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe