CID 6433033

2-octadecylfumaric acid

Structural Information

Molecular Formula
C22H40O4
SMILES
CCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)/C(=O)O
InChI
InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h19H,2-18H2,1H3,(H,23,24)(H,25,26)/b20-19+
InChIKey
DORSXXCBNVVKKP-FMQUCBEESA-N
Compound name
(E)-2-octadecylbut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

368.29266 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.299936 200.9
[M+Na]+ 391.281878 200.7
[M-H]- 367.285384 195.5
[M+NH4]+ 386.326483 199.6
[M+K]+ 407.255818 196.2
[M+H-H2O]+ 351.289920 193.8
[M+HCOO]- 413.290861 206.2
[M+CH3COO]- 427.306511 216.9
[M+Na-2H]- 389.267326 194.8
[M]+ 368.29211142 206.0
[M]- 368.29320858 206.0
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