CID 72571

Redoxal

Structural Information

Molecular Formula
C28H24N2O6
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC3=CC=CC=C3C(=O)O)OC)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C28H24N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKey
IQZIRNIZQHVBMB-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-carboxyanilino)-3-methoxyphenyl]-2-methoxyanilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

140
Patents

484.16342 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.17070 215.2
[M+Na]+ 507.15264 219.1
[M-H]- 483.15614 225.3
[M+NH4]+ 502.19724 219.2
[M+K]+ 523.12658 215.2
[M+H-H2O]+ 467.16068 203.1
[M+HCOO]- 529.16162 235.1
[M+CH3COO]- 543.17727 242.3
[M+Na-2H]- 505.13809 214.8
[M]+ 484.16287 216.6
[M]- 484.16397 216.6
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