CID 414429

Nsc 58783

Structural Information

Molecular Formula
C41H30N6O9S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C3C=C(C=CC3=C(C=C2)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5)S(=O)(=O)O)N=NC6=CC7=CC(=CC(=C7C=C6)O)S(=O)(=O)O
InChI
InChI=1S/C41H30N6O9S2/c1-24-19-29(12-16-36(24)46-45-30-11-14-33-27(20-30)21-32(23-39(33)48)58(54,55)56)44-47-38-18-17-37(34-15-13-31(22-35(34)38)57(51,52)53)43-41(50)26-7-9-28(10-8-26)42-40(49)25-5-3-2-4-6-25/h2-23,48H,1H3,(H,42,49)(H,43,50)(H,51,52,53)(H,54,55,56)
InChIKey
GVSVWYKBBAIBAQ-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-benzamidobenzoyl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.15155 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.15883 277.7
[M+Na]+ 837.14077 291.1
[M-H]- 813.14427 283.0
[M+NH4]+ 832.18537 285.1
[M+K]+ 853.11471 278.7
[M+H-H2O]+ 797.14881 259.9
[M+HCOO]- 859.14975 285.7
[M+CH3COO]- 873.16540 288.2
[M+Na-2H]- 835.12622 305.0
[M]+ 814.15100 326.6
[M]- 814.15210 326.6
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.