CID 13241589

Unii-1ud4u3rd9m

Structural Information

Molecular Formula

C₂₁H₃₆O₄

SMILES

CCCCCCC1CC(C(C=C1)CCCCCCCC(=O)O)C(=O)O

InChI

InChI=1S/C21H36O4/c1-2-3-4-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)

InChIKey

JMUKALCRCFJQTI-UHFFFAOYSA-N

Compound name

2-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 538
Patents: 352.26135 Da
Monoisotopic Mass: 6.7
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]+	353.268626	191.7
[M+Na]+	375.250568	192.7
[M-H]-	351.254074	190.2
[M+NH4]+	370.295173	203.2
[M+K]+	391.224508	188.6
[M+H-H2O]+	335.258610	184.5
[M+HCOO]-	397.259551	205.5
[M+CH3COO]-	411.275201	213.5
[M+Na-2H]-	373.236016	186.9
[M]+	352.26080142	193.2
[M]-	352.26189858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe