CID 6913192

93050-79-4

Structural Information

Molecular Formula
C31H24ClN7O19S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=CC4=C3C(=O)/C(=N\NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)/C(=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN7O19S6/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48/h1-8,11-14,38H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37)/b39-26-
InChIKey
XBMPHPQANHEEPQ-ZSBPYGRISA-N
Compound name
(3E)-5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1024.914 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.9213 248.8
[M+Na]+ 1047.9032 257.2
[M+NH4]+ 1042.9478 254.1
[M+K]+ 1063.8772 256.9
[M-H]- 1023.9067 249.7
[M+Na-2H]- 1045.8887 275.6
[M]+ 1024.9135 252.5
[M]- 1024.9145 252.5
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.