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 310.1
[M+Na]+ 1567.0103 324.9
[M-H]- 1543.0138 315.0
[M+NH4]+ 1562.0549 316.9
[M+K]+ 1582.9843 310.0
[M+H-H2O]+ 1527.0184 299.7
[M+HCOO]- 1589.0193 316.2
[M+CH3COO]- 1603.0350 316.9
[M+Na-2H]- 1564.9958 332.4
[M]+ 1544.0206 349.3
[M]- 1544.0216 349.3
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.