CID 73557325

Dtxsid10890474

Structural Information

Molecular Formula
C56H38Cl2N18O20S6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC7=NC(=NC(=N7)Cl)NC8=CC9=CC(=C(C(=C9C=C8)O)N=NC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C56H38Cl2N18O20S6/c57-51-63-53(67-55(65-51)61-33-9-17-39-27(21-33)23-45(101(91,92)93)47(49(39)77)75-73-41-19-11-35(25-43(41)99(85,86)87)71-69-31-5-13-37(14-6-31)97(79,80)81)59-29-1-2-30(4-3-29)60-54-64-52(58)66-56(68-54)62-34-10-18-40-28(22-34)24-46(102(94,95)96)48(50(40)78)76-74-42-20-12-36(26-44(42)100(88,89)90)72-70-32-7-15-38(16-8-32)98(82,83)84/h1-26,77-78H,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68)
InChIKey
BCZVCOYVULULCJ-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-[4-[[4-chloro-6-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1544.0211 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1545.0284 295.9
[M+Na]+ 1567.0103 304.9
[M+NH4]+ 1562.0549 303.2
[M+K]+ 1582.9843 302.7
[M-H]- 1543.0138 301.0
[M+Na-2H]- 1564.9958 321.3
[M]+ 1544.0206 302.5
[M]- 1544.0216 302.5
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.