CID 57356445

Ns00064062

Structural Information

Molecular Formula
C27H42O6
SMILES
CC(CCOC(=O)C1=C(C=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)21-10-9-20(23(28)29)15-22(21)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
NBYNKFCKZBVTMQ-UHFFFAOYSA-N
Compound name
3,4-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]+ 463.305406 213.5
[M+Na]+ 485.287348 214.8
[M-H]- 461.290854 214.2
[M+NH4]+ 480.331953 209.8
[M+K]+ 501.261288 214.0
[M+H-H2O]+ 445.295390 207.0
[M+HCOO]- 507.296331 209.4
[M+CH3COO]- 521.311981 236.7
[M+Na-2H]- 483.272796 208.0
[M]+ 462.29758142 221.2
[M]- 462.29867858 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.