CID 416584

Nsc79747

Structural Information

Molecular Formula
C38H35N9O9S
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=C(C(=C3)NC(=O)C)N=NC4=CC=C(C=C4)C(=O)O)S(=O)(=O)O)OC)OC)NC(=O)C5=CC=C(C=C5)N
InChI
InChI=1S/C38H35N9O9S/c1-20-14-31(41-37(49)23-6-10-25(39)11-7-23)34(55-4)17-27(20)43-46-32-15-21(2)28(18-35(32)56-5)44-47-33-16-29(40-22(3)48)30(19-36(33)57(52,53)54)45-42-26-12-8-24(9-13-26)38(50)51/h6-19H,39H2,1-5H3,(H,40,48)(H,41,49)(H,50,51)(H,52,53,54)
InChIKey
RSMRLTFPSHRAIQ-UHFFFAOYSA-N
Compound name
4-[[2-acetamido-4-[[4-[[4-[(4-aminobenzoyl)amino]-5-methoxy-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

793.22784 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.23512 287.3
[M+Na]+ 816.21706 296.6
[M-H]- 792.22056 291.5
[M+NH4]+ 811.26166 293.2
[M+K]+ 832.19100 287.0
[M+H-H2O]+ 776.22510 268.7
[M+HCOO]- 838.22604 293.5
[M+CH3COO]- 852.24169 295.8
[M+Na-2H]- 814.20251 322.9
[M]+ 793.22729 332.5
[M]- 793.22839 332.5
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.