CID 21118213

Butyl distearyl citrate

Structural Information

Molecular Formula
C46H88O7
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C46H88O7/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52-44(48)42-46(50,41-43(47)51-38-9-6-3)45(49)53-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50H,4-42H2,1-3H3
InChIKey
BOGZDDCCRGHCMS-UHFFFAOYSA-N
Compound name
1-O-butyl 2-O,3-O-dioctadecyl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.653 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.66028 288.1
[M+Na]+ 775.64222 290.2
[M-H]- 751.64572 274.8
[M+NH4]+ 770.68682 293.2
[M+K]+ 791.61616 296.7
[M+H-H2O]+ 735.65026 285.8
[M+HCOO]- 797.65120 287.8
[M+CH3COO]- 811.66685 290.4
[M+Na-2H]- 773.62767 267.9
[M]+ 752.65245 289.9
[M]- 752.65355 289.9
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.