CID 166235

72152-50-2

Structural Information

Molecular Formula
C42H30N6O12S2
SMILES
CC1=C(C=CC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=CC=C4C(=O)O)S(=O)(=O)O)N=NC5=C(C=C6C=C(C=CC6=C5O)NC(=O)C7=CC=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C42H30N6O12S2/c1-22-17-24(41(52)44-28-13-15-30-26(19-28)21-35(62(58,59)60)37(39(30)50)48-46-33-10-6-5-9-31(33)42(53)54)11-16-32(22)45-47-36-34(61(55,56)57)20-25-18-27(12-14-29(25)38(36)49)43-40(51)23-7-3-2-4-8-23/h2-21,49-50H,1H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
ADDLVLJVLKTGSP-UHFFFAOYSA-N
Compound name
2-[[6-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.1363 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.14358 273.1
[M+Na]+ 897.12552 280.4
[M+NH4]+ 892.17012 278.9
[M+K]+ 913.09946 277.8
[M-H]- 873.12902 274.2
[M+Na-2H]- 895.11097 299.6
[M]+ 874.13575 277.5
[M]- 874.13685 277.5
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.