CID 6435831

Monostearyl fumarate

Structural Information

Molecular Formula
C22H40O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O
InChI
InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18+
InChIKey
MHQJUHSHQGQVTM-VHEBQXMUSA-N
Compound name
(E)-4-octadecoxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

17
References

54189
Patents

368.29266 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.29994 200.3
[M+Na]+ 391.28188 200.8
[M-H]- 367.28538 196.3
[M+NH4]+ 386.32648 202.0
[M+K]+ 407.25582 196.6
[M+H-H2O]+ 351.28992 192.8
[M+HCOO]- 413.29086 212.0
[M+CH3COO]- 427.30651 217.9
[M+Na-2H]- 389.26733 196.0
[M]+ 368.29211 207.9
[M]- 368.29321 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe