CID 135427644

Nsc79742

Structural Information

Molecular Formula
C38H27N9O12S3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C7C=C(C=CC7=C(C=C6)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H27N9O12S3/c39-30-14-15-31(29-19-27(60(51,52)53)12-13-28(29)30)44-41-23-8-4-20(5-9-23)21-6-10-24(11-7-21)42-46-37-33(62(57,58)59)17-22-16-32(61(54,55)56)36(35(40)34(22)38(37)48)45-43-25-2-1-3-26(18-25)47(49)50/h1-19,48H,39-40H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
ZBZUMDKLMMSKTM-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxy-6-[(3-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

897.0941 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.10138 278.9
[M+Na]+ 920.08332 293.0
[M-H]- 896.08682 286.2
[M+NH4]+ 915.12792 288.1
[M+K]+ 936.05726 283.3
[M+H-H2O]+ 880.09136 265.8
[M+HCOO]- 942.09230 288.5
[M+CH3COO]- 956.10795 290.7
[M+Na-2H]- 918.06877 317.0
[M]+ 897.09355 338.9
[M]- 897.09465 338.9
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.