CID 137225693

Dtxsid101361668

Structural Information

Molecular Formula
C36H29N9O12S3
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H29N9O12S3/c1-18(46)32(36(48)39-20-7-3-2-4-8-20)43-40-21-11-13-22(14-12-21)41-44-33-27(59(52,53)54)15-19-16-28(60(55,56)57)34(35(47)29(19)31(33)38)45-42-25-17-26(58(49,50)51)23-9-5-6-10-24(23)30(25)37/h2-17,32,47H,37-38H2,1H3,(H,39,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
KKFPWTFYZPLJKA-UHFFFAOYSA-N
Compound name
5-amino-3-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-6-[[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.1098 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.11708 287.6
[M+Na]+ 898.09902 299.1
[M-H]- 874.10252 293.3
[M+NH4]+ 893.14362 294.8
[M+K]+ 914.07296 289.5
[M+H-H2O]+ 858.10706 271.9
[M+HCOO]- 920.10800 294.9
[M+CH3COO]- 934.12365 297.0
[M+Na-2H]- 896.08447 319.0
[M]+ 875.10925 337.0
[M]- 875.11035 337.0
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.