CID 90733703

Butanedioic acid, 2-methylene-, mono(isooctadecyl) ester

Structural Information

Molecular Formula
C23H42O4
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)C(=C)CC(=O)O
InChI
InChI=1S/C23H42O4/c1-20(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-23(26)21(3)19-22(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKey
HUUFRCKAXNTQJC-UHFFFAOYSA-N
Compound name
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

382.30832 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.31560 205.4
[M+Na]+ 405.29754 205.1
[M-H]- 381.30104 201.3
[M+NH4]+ 400.34214 207.3
[M+K]+ 421.27148 201.6
[M+H-H2O]+ 365.30558 198.1
[M+HCOO]- 427.30652 209.0
[M+CH3COO]- 441.32217 223.1
[M+Na-2H]- 403.28299 198.1
[M]+ 382.30777 212.2
[M]- 382.30887 212.2
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