CID 140598512

125643-43-8

Structural Information

Molecular Formula
C30H56O7
SMILES
CCCCCCC(C)OC(=O)CC(CC(=O)OC(C)CCCCCC)(C(=O)OC(C)CCCCCC)O
InChI
InChI=1S/C30H56O7/c1-7-10-13-16-19-24(4)35-27(31)22-30(34,29(33)37-26(6)21-18-15-12-9-3)23-28(32)36-25(5)20-17-14-11-8-2/h24-26,34H,7-23H2,1-6H3
InChIKey
RFUVZVOWLTZYBP-UHFFFAOYSA-N
Compound name
trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

528.4026 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.40988 232.8
[M+Na]+ 551.39182 239.1
[M-H]- 527.39532 230.1
[M+NH4]+ 546.43642 243.0
[M+K]+ 567.36576 240.7
[M+H-H2O]+ 511.39986 234.0
[M+HCOO]- 573.40080 231.6
[M+CH3COO]- 587.41645 249.4
[M+Na-2H]- 549.37727 221.3
[M]+ 528.40205 234.9
[M]- 528.40315 234.9
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

patents stripe