CID 10278895

33940-98-6

Structural Information

Molecular Formula
C27H52O8
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O
InChI
InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-
InChIKey
SJLAFUFWXUJDDR-KTKRTIGZSA-N
Compound name
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1062
Patents

504.3662 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.37348 231.1
[M+Na]+ 527.35542 232.9
[M-H]- 503.35892 222.3
[M+NH4]+ 522.40002 230.0
[M+K]+ 543.32936 231.2
[M+H-H2O]+ 487.36346 229.5
[M+HCOO]- 549.36440 228.8
[M+CH3COO]- 563.38005 235.4
[M+Na-2H]- 525.34087 215.5
[M]+ 504.36565 227.4
[M]- 504.36675 227.4
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