CID 163479

Einecs 265-596-9

Structural Information

Molecular Formula
C31H30Cl3N7O17S6
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C31H30Cl3N7O17S6/c32-6-10-59(43,44)12-8-41(9-13-60(45,46)11-7-33)31-37-29(34)36-30(38-31)35-22-16-18(61(47,48)49)14-17-15-24(63(53,54)55)26(27(42)25(17)22)40-39-21-5-4-19-20(28(21)64(56,57)58)2-1-3-23(19)62(50,51)52/h1-5,14-16,42H,6-13H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,35,36,37,38)
InChIKey
IVOQXPVUAZBANB-UHFFFAOYSA-N
Compound name
5-[[4-[bis[2-(2-chloroethylsulfonyl)ethyl]amino]-6-chloro-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

2
Patents

1068.9088 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.9161 227.8
[M+Na]+ 1091.8980 242.5
[M-H]- 1067.9015 231.1
[M+NH4]+ 1086.9426 234.6
[M+K]+ 1107.8720 225.8
[M+H-H2O]+ 1051.9061 220.6
[M+HCOO]- 1113.9070 236.3
[M+CH3COO]- 1127.9227 239.5
[M+Na-2H]- 1089.8835 247.0
[M]+ 1068.9083 262.9
[M]- 1068.9093 262.9
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