CID 109431

1-o-(2,3-dimethylpentyl) 2-o,4-o-bis(2-ethylpentyl) benzene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C30H48O6
SMILES
CCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(C)C(C)CC)C(=O)OCC(CC)CCC
InChI
InChI=1S/C30H48O6/c1-8-13-23(11-4)19-35-28(31)25-15-16-26(29(32)34-18-22(7)21(6)10-3)27(17-25)30(33)36-20-24(12-5)14-9-2/h15-17,21-24H,8-14,18-20H2,1-7H3
InChIKey
CRAVWOZJDIGIAK-UHFFFAOYSA-N
Compound name
1-O-(2,3-dimethylpentyl) 2-O,4-O-bis(2-ethylpentyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

504.3451 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.352376 231.4
[M+Na]+ 527.334318 230.6
[M-H]- 503.337824 217.2
[M+NH4]+ 522.378923 231.6
[M+K]+ 543.308258 229.5
[M+H-H2O]+ 487.342360 222.8
[M+HCOO]- 549.343301 222.5
[M+CH3COO]- 563.358951 249.0
[M+Na-2H]- 525.319766 219.5
[M]+ 504.34455142 220.8
[M]- 504.34564858 220.8
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