CID 93481294

2-[3-(2-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoic acid

Structural Information

Molecular Formula
C21H20O8
SMILES
CC(C)(COC(=O)C1=CC=CC=C1C(=O)O)COC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C21H20O8/c1-21(2,11-28-19(26)15-9-5-3-7-13(15)17(22)23)12-29-20(27)16-10-6-4-8-14(16)18(24)25/h3-10H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKey
RJGYYWXBLAQTCJ-UHFFFAOYSA-N
Compound name
2-[3-(2-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1158 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.123076 188.5
[M+Na]+ 423.105018 192.2
[M-H]- 399.108524 192.1
[M+NH4]+ 418.149623 197.0
[M+K]+ 439.078958 191.3
[M+H-H2O]+ 383.113060 180.6
[M+HCOO]- 445.114001 204.2
[M+CH3COO]- 459.129651 217.0
[M+Na-2H]- 421.090466 187.9
[M]+ 400.11525142 192.7
[M]- 400.11634858 192.7
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.