CID 73034

1,3-naphthalenedisulfonic acid, 7-(2-(4-((4-(2-(6-((4-aminobenzoyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)benzoyl)amino)-2-methylphenyl)diazenyl)-, sodium salt (1:3)

Structural Information

Molecular Formula
C41H31N7O12S3
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=C(C=C5)N)S(=O)(=O)O)N=NC6=CC7=C(C=C(C=C7C=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H31N7O12S3/c1-22-16-29(13-15-35(22)47-46-31-11-6-25-18-32(61(52,53)54)21-36(34(25)20-31)62(55,56)57)43-41(51)24-4-9-28(10-5-24)45-48-38-37(63(58,59)60)19-26-17-30(12-14-33(26)39(38)49)44-40(50)23-2-7-27(42)8-3-23/h2-21,49H,42H2,1H3,(H,43,51)(H,44,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
SXRCECGFFFACCS-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.11926 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.12654 291.8
[M+Na]+ 932.10848 305.8
[M-H]- 908.11198 298.2
[M+NH4]+ 927.15308 299.7
[M+K]+ 948.08242 293.4
[M+H-H2O]+ 892.11652 275.8
[M+HCOO]- 954.11746 299.9
[M+CH3COO]- 968.13311 301.9
[M+Na-2H]- 930.09393 320.0
[M]+ 909.11871 341.7
[M]- 909.11981 341.7
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.