CID 118221

Isooctadecenylsuccinic acid

Structural Information

Molecular Formula

C₂₂H₄₀O₄

SMILES

CC(=C)CCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O

InChI

InChI=1S/C22H40O4/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(22(25)26)18-21(23)24/h20H,1,3-18H2,2H3,(H,23,24)(H,25,26)

InChIKey

XZFVXANAQPHQBR-UHFFFAOYSA-N

Compound name

2-(16-methylheptadec-16-enyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 368.29266 Da
Monoisotopic Mass: 8.4
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]+	369.299936	201.0
[M+Na]+	391.281878	200.6
[M-H]-	367.285384	195.6
[M+NH4]+	386.326483	200.0
[M+K]+	407.255818	196.5
[M+H-H2O]+	351.289920	194.0
[M+HCOO]-	413.290861	202.7
[M+CH3COO]-	427.306511	218.4
[M+Na-2H]-	389.267326	193.7
[M]+	368.29211142	205.5
[M]-	368.29320858	205.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe