CID 5493462

Einecs 274-962-7

Structural Information

Molecular Formula
C29H18Cl2N8O11S3
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=CC(=C3N)S(=O)(=O)O)NC4=CC=C(C=C4)N=NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)Cl)S(=O)(=O)O
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)25(40)15-2-1-3-18(51(42,43)44)21(15)26(23)41/h1-11,33H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,34,35,36,37)
InChIKey
REZFNOACKXSQGH-UHFFFAOYSA-N
Compound name
8-amino-5-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,7-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 233.1
[M+Na]+ 842.95266 246.2
[M-H]- 818.95616 232.5
[M+NH4]+ 837.99726 238.5
[M+K]+ 858.92660 231.5
[M+H-H2O]+ 802.96070 219.8
[M+HCOO]- 864.96164 240.2
[M+CH3COO]- 878.97729 243.7
[M+Na-2H]- 840.93811 253.2
[M]+ 819.96289 269.8
[M]- 819.96399 269.8
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

No patent data available for this compound.