CID 136594047

Dtxsid901335730

Structural Information

Molecular Formula
C53H36Cl2N14O26S8
SMILES
C1=CC(=CC(=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CNC7=NC(=NC(=N7)Cl)NC8=C9C(=CC(=C8)S(=O)(=O)O)C=C(C(=C9O)N=NC1=C(C2=C(C=C1)C(=CC=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C53H36Cl2N14O26S8/c54-48-60-50(64-52(62-48)58-34-19-26(96(72,73)74)15-23-17-38(100(84,85)86)42(44(70)40(23)34)68-66-32-12-10-28-30(46(32)102(90,91)92)6-2-8-36(28)98(78,79)80)56-21-22-4-1-5-25(14-22)57-51-61-49(55)63-53(65-51)59-35-20-27(97(75,76)77)16-24-18-39(101(87,88)89)43(45(71)41(24)35)69-67-33-13-11-29-31(47(33)103(93,94)95)7-3-9-37(29)99(81,82)83/h1-20,70-71H,21H2,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H2,56,58,60,62,64)(H2,57,59,61,63,65)
InChIKey
VADBEABZOBJDLN-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[[3-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

1609.9067 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1610.9140 302.8
[M+Na]+ 1632.8959 317.4
[M-H]- 1608.8994 308.2
[M+NH4]+ 1627.9405 309.4
[M+K]+ 1648.8699 302.7
[M+H-H2O]+ 1592.9040 297.3
[M+HCOO]- 1654.9049 309.2
[M+CH3COO]- 1668.9206 309.9
[M+Na-2H]- 1630.8814 319.0
[M]+ 1609.9062 335.0
[M]- 1609.9072 335.0
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

patents stripe