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 231.5
[M+Na]+ 1107.8929 239.5
[M+NH4]+ 1102.9375 236.7
[M+K]+ 1123.8669 240.1
[M-H]- 1083.8964 232.4
[M+Na-2H]- 1105.8784 257.7
[M]+ 1084.9032 235.0
[M]- 1084.9042 235.0
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

No patent data available for this compound.