CID 6438186

Glyceryl 2-erucate

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)CO
InChI
InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-
InChIKey
TZDOBCZHGBGJLS-KTKRTIGZSA-N
Compound name
1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

873
Patents

412.35526 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 212.6
[M+Na]+ 435.34448 216.7
[M+NH4]+ 430.38908 216.7
[M+K]+ 451.31842 216.6
[M-H]- 411.34798 205.1
[M+Na-2H]- 433.32993 208.8
[M]+ 412.35471 211.3
[M]- 412.35581 211.3
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