CID 136146429

Einecs 301-443-5

Structural Information

Molecular Formula
C31H30Cl3N7O18S6
SMILES
C1=CC2=C(C=C(C(=C2C(=C1)S(=O)(=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)S(=O)(=O)O
InChI
InChI=1S/C31H30Cl3N7O18S6/c32-4-8-60(44,45)10-6-41(7-11-61(46,47)9-5-33)31-37-29(34)36-30(38-31)35-19-14-17(62(48,49)50)12-16-13-23(65(57,58)59)26(28(43)24(16)19)40-39-20-15-22(64(54,55)56)18-2-1-3-21(63(51,52)53)25(18)27(20)42/h1-3,12-15,42-43H,4-11H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,35,36,37,38)
InChIKey
PLSFGUVXGLDIRQ-UHFFFAOYSA-N
Compound name
5-[[4-[bis[2-(2-chloroethylsulfonyl)ethyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.9037 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.9110 230.5
[M+Na]+ 1107.8929 245.1
[M-H]- 1083.8964 234.0
[M+NH4]+ 1102.9375 237.3
[M+K]+ 1123.8669 228.6
[M+H-H2O]+ 1067.9010 223.7
[M+HCOO]- 1129.9019 239.0
[M+CH3COO]- 1143.9176 242.1
[M+Na-2H]- 1105.8784 250.0
[M]+ 1084.9032 264.9
[M]- 1084.9042 264.9
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

No patent data available for this compound.