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 285.8
[M+Na]+ 897.12552 298.4
[M-H]- 873.12902 292.0
[M+NH4]+ 892.17012 293.1
[M+K]+ 913.09946 286.0
[M+H-H2O]+ 857.13356 268.3
[M+HCOO]- 919.13450 293.5
[M+CH3COO]- 933.15015 295.8
[M+Na-2H]- 895.11097 314.4
[M]+ 874.13575 333.9
[M]- 874.13685 333.9
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.