CID 91998233

102377-80-0

Structural Information

Molecular Formula
C32H60O14
SMILES
CC(CCC(CCC(C)(O)OC(=O)C1CCCCC1C(=O)OC(C)(CCC(CCC(C)(O)O)CC(C)(O)O)O)CC(C)(O)O)(O)O
InChI
InChI=1S/C32H60O14/c1-27(35,36)15-11-21(19-29(3,39)40)13-17-31(5,43)45-25(33)23-9-7-8-10-24(23)26(34)46-32(6,44)18-14-22(20-30(4,41)42)12-16-28(2,37)38/h21-24,35-44H,7-20H2,1-6H3
InChIKey
INSKLVCXFNSDOZ-UHFFFAOYSA-N
Compound name
bis[5-(2,2-dihydroxypropyl)-2,8,8-trihydroxynonan-2-yl] cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

668.3983 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.40558 214.0
[M+Na]+ 691.38752 205.8
[M-H]- 667.39102 219.7
[M+NH4]+ 686.43212 212.3
[M+K]+ 707.36146 212.5
[M+H-H2O]+ 651.39556 197.1
[M+HCOO]- 713.39650 210.7
[M+CH3COO]- 727.41215 254.0
[M+Na-2H]- 689.37297 236.8
[M]+ 668.39775 217.5
[M]- 668.39885 217.5
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.