CID 135730772

89157-03-9

Structural Information

Molecular Formula
C31H24ClN7O19S6
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)NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)Cl)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN7O19S6/c32-29-35-30(33-16-4-6-17(7-5-16)59(41,42)11-10-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)12-15-13-24(62(49,50)51)26(27(40)25(15)22)39-38-21-9-8-19-20(28(21)63(52,53)54)2-1-3-23(19)61(46,47)48/h1-9,12-14,40H,10-11H2,(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)
InChIKey
GOLUJTJFTPXZTM-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-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
2
Annotation Hits

0
References

60
Patents

1024.914 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.9213 249.8
[M+Na]+ 1047.9032 258.4
[M+NH4]+ 1042.9478 255.1
[M+K]+ 1063.8772 257.8
[M-H]- 1023.9067 250.9
[M+Na-2H]- 1045.8887 276.3
[M]+ 1024.9135 253.6
[M]- 1024.9145 253.6
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