CID 135410136

Nsc79596

Structural Information

Molecular Formula
C38H28N8O10S3
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C7C=CC(=CC7=C(C=C6)N)S(=O)(=O)O)N)O
InChI
InChI=1S/C38H28N8O10S3/c39-30-16-17-31(28-15-14-27(20-29(28)30)57(48,49)50)44-41-25-10-6-21(7-11-25)22-8-12-26(13-9-22)43-45-36-32(58(51,52)53)18-23-19-33(59(54,55)56)37(38(47)34(23)35(36)40)46-42-24-4-2-1-3-5-24/h1-20,47H,39-40H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
ZWGMOFAVWZQQFP-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

852.1091 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.11638 288.5
[M+Na]+ 875.09832 303.1
[M-H]- 851.10182 293.4
[M+NH4]+ 870.14292 296.3
[M+K]+ 891.07226 291.9
[M+H-H2O]+ 835.10636 273.1
[M+HCOO]- 897.10730 296.5
[M+CH3COO]- 911.12295 298.6
[M+Na-2H]- 873.08377 316.2
[M]+ 852.10855 337.8
[M]- 852.10965 337.8
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

patents stripe