CID 15501836

Tetrakis(4-carboxyphenyl)methane

Structural Information

Molecular Formula
C29H20O8
SMILES
C1=CC(=CC=C1C(=O)O)C(C2=CC=C(C=C2)C(=O)O)(C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C29H20O8/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKey
VSFXBCHNPQPWBX-UHFFFAOYSA-N
Compound name
4-[tris(4-carboxyphenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

496.1158 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12308 211.8
[M+Na]+ 519.10502 214.0
[M-H]- 495.10852 219.0
[M+NH4]+ 514.14962 213.6
[M+K]+ 535.07896 211.0
[M+H-H2O]+ 479.11306 201.4
[M+HCOO]- 541.11400 223.6
[M+CH3COO]- 555.12965 233.6
[M+Na-2H]- 517.09047 210.1
[M]+ 496.11525 210.3
[M]- 496.11635 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe