CID 92041135

29894-35-7

Structural Information

Molecular Formula
C27H52O9
SMILES
CCCCCCC(CC=CCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O)O
InChI
InChI=1S/C27H52O9/c1-2-3-4-11-14-23(29)15-12-9-7-5-6-8-10-13-16-27(33)36-22-26(32)21-35-20-25(31)19-34-18-24(30)17-28/h9,12,23-26,28-32H,2-8,10-11,13-22H2,1H3
InChIKey
HUXYPHWJPJYMBC-UHFFFAOYSA-N
Compound name
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] 12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.36115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.36843 233.3
[M+Na]+ 543.35037 233.9
[M-H]- 519.35387 226.0
[M+NH4]+ 538.39497 232.1
[M+K]+ 559.32431 232.8
[M+H-H2O]+ 503.35841 231.1
[M+HCOO]- 565.35935 226.8
[M+CH3COO]- 579.37500 236.2
[M+Na-2H]- 541.33582 217.0
[M]+ 520.36060 228.6
[M]- 520.36170 228.6
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

No patent data available for this compound.