CID 6337298

70865-35-9

Structural Information

Molecular Formula
C29H18Cl2N8O11S3
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N=NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C29H18Cl2N8O11S3/c30-27-35-28(31)37-29(36-27)34-14-8-9-16(19(10-14)52(45,46)47)39-38-13-6-4-12(5-7-13)33-17-11-20(53(48,49)50)24(32)23-22(17)26(41)21-15(25(23)40)2-1-3-18(21)51(42,43)44/h1-11,33H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,34,35,36,37)
InChIKey
OMZQIIHBHRKEEK-UHFFFAOYSA-N
Compound name
5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.96344 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.97072 217.3
[M+Na]+ 842.95266 224.8
[M+NH4]+ 837.99726 222.4
[M+K]+ 858.92660 225.1
[M-H]- 818.95616 217.0
[M+Na-2H]- 840.93811 242.8
[M]+ 819.96289 220.4
[M]- 819.96399 220.4
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.