CID 9828350

Tricaprylyl citrate

Structural Information

Molecular Formula
C30H56O7
SMILES
CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC)(C(=O)OCCCCCCCC)O
InChI
InChI=1S/C30H56O7/c1-4-7-10-13-16-19-22-35-27(31)25-30(34,29(33)37-24-21-18-15-12-9-6-3)26-28(32)36-23-20-17-14-11-8-5-2/h34H,4-26H2,1-3H3
InChIKey
APVVRLGIFCYZHJ-UHFFFAOYSA-N
Compound name
trioctyl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7776
Patents

528.4026 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.40988 234.2
[M+Na]+ 551.39182 239.1
[M-H]- 527.39532 227.0
[M+NH4]+ 546.43642 239.6
[M+K]+ 567.36576 238.9
[M+H-H2O]+ 511.39986 233.7
[M+HCOO]- 573.40080 240.2
[M+CH3COO]- 587.41645 247.1
[M+Na-2H]- 549.37727 220.7
[M]+ 528.40205 235.7
[M]- 528.40315 235.7
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