CID 44149367

94031-19-3

Structural Information

Molecular Formula
C27H42O6
SMILES
CC(CCOC(=O)C1=CC(=C(C=C1)C(=O)O)C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C27H42O6/c1-18(16-26(3,4)5)11-13-32-24(30)20-9-10-21(23(28)29)22(15-20)25(31)33-14-12-19(2)17-27(6,7)8/h9-10,15,18-19H,11-14,16-17H2,1-8H3,(H,28,29)
InChIKey
UVCOMTGXTJUYFT-UHFFFAOYSA-N
Compound name
2,4-bis(3,5,5-trimethylhexoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.29813 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 213.5
[M+Na]+ 485.28735 214.8
[M-H]- 461.29085 214.2
[M+NH4]+ 480.33195 209.8
[M+K]+ 501.26129 214.0
[M+H-H2O]+ 445.29539 207.0
[M+HCOO]- 507.29633 209.4
[M+CH3COO]- 521.31198 236.7
[M+Na-2H]- 483.27280 208.0
[M]+ 462.29758 221.2
[M]- 462.29868 221.2
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.