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

57
Patents

368.29266 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.29994 201.0
[M+Na]+ 391.28188 200.6
[M-H]- 367.28538 195.6
[M+NH4]+ 386.32648 200.0
[M+K]+ 407.25582 196.5
[M+H-H2O]+ 351.28992 194.0
[M+HCOO]- 413.29086 202.7
[M+CH3COO]- 427.30651 218.4
[M+Na-2H]- 389.26733 193.7
[M]+ 368.29211 205.5
[M]- 368.29321 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe