CID 135730772

1,5-naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5)

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

62
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 254.8
[M+Na]+ 1047.9032 270.1
[M-H]- 1023.9067 258.2
[M+NH4]+ 1042.9478 261.6
[M+K]+ 1063.8772 253.2
[M+H-H2O]+ 1007.9113 246.1
[M+HCOO]- 1069.9122 262.7
[M+CH3COO]- 1083.9279 265.3
[M+Na-2H]- 1045.8887 270.5
[M]+ 1024.9135 291.0
[M]- 1024.9145 291.0
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

patents stripe