CID 416575

Nsc79738

Structural Information

Molecular Formula
C37H33N9O8S
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)NC(=O)C)N=NC3=CC=C(C=C3)C(=O)O)S(=O)(=O)O)OC)N=NC4=C(C=C(C=C4)NC(=O)C5=CC=C(C=C5)N)C
InChI
InChI=1S/C37H33N9O8S/c1-20-15-27(40-36(48)23-5-9-25(38)10-6-23)13-14-28(20)42-45-32-16-21(2)29(18-34(32)54-4)43-46-33-17-30(39-22(3)47)31(19-35(33)55(51,52)53)44-41-26-11-7-24(8-12-26)37(49)50/h5-19H,38H2,1-4H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53)
InChIKey
DWFSGTVQPKEOPK-UHFFFAOYSA-N
Compound name
4-[[2-acetamido-4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfophenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.2173 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.22458 281.4
[M+Na]+ 786.20652 290.8
[M-H]- 762.21002 285.4
[M+NH4]+ 781.25112 287.4
[M+K]+ 802.18046 281.7
[M+H-H2O]+ 746.21456 262.5
[M+HCOO]- 808.21550 287.8
[M+CH3COO]- 822.23115 317.9
[M+Na-2H]- 784.19197 316.8
[M]+ 763.21675 327.5
[M]- 763.21785 327.5
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.