CID 416420

Nsc78748

Structural Information

Molecular Formula
C39H33N7O10S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=C(C(=C2)OC)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)N)OC)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H33N7O10S2/c1-22-16-28(14-15-32(22)45-44-29-13-8-25-17-30(57(49,50)51)19-37(31(25)18-29)58(52,53)54)43-46-34-21-35(55-2)33(20-36(34)56-3)42-39(48)24-6-11-27(12-7-24)41-38(47)23-4-9-26(40)10-5-23/h4-21H,40H2,1-3H3,(H,41,47)(H,42,48)(H,49,50,51)(H,52,53,54)
InChIKey
BALZFKIPWTYHFO-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.17303 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.18031 284.0
[M+Na]+ 846.16225 296.2
[M-H]- 822.16575 288.7
[M+NH4]+ 841.20685 290.8
[M+K]+ 862.13619 284.4
[M+H-H2O]+ 806.17029 266.4
[M+HCOO]- 868.17123 291.2
[M+CH3COO]- 882.18688 293.6
[M+Na-2H]- 844.14770 314.0
[M]+ 823.17248 330.4
[M]- 823.17358 330.4
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.