CID 143667107

Dtxsid501020430

Structural Information

Molecular Formula
C37H34ClN9O19S5
SMILES
CCN(C1=CC(=CC=C1)S(=O)(=O)CCOS(=O)(=O)O)C2=NC(=NC(=N2)NC3=C(C4=CC(=C(C(=C4C=C3)O)N=NC5=CC(=C(C=C5N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)OC)OC)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C37H34ClN9O19S5/c1-4-47(19-6-5-7-20(14-19)67(50,51)13-12-66-71(61,62)63)37-41-35(38)40-36(42-37)39-24-10-9-22-23(34(24)70(58,59)60)16-31(69(55,56)57)32(33(22)49)46-44-26-18-30(65-3)29(64-2)17-25(26)43-45-27-15-21(68(52,53)54)8-11-28(27)48/h5-11,14-18,48-49H,4,12-13H2,1-3H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,39,40,41,42)
InChIKey
JQLUSGJWTGABPK-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1103.0262 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1104.0335 265.8
[M+Na]+ 1126.0154 274.7
[M+NH4]+ 1121.0600 271.9
[M+K]+ 1141.9894 272.8
[M-H]- 1102.0189 267.5
[M+Na-2H]- 1124.0009 294.4
[M]+ 1103.0257 270.6
[M]- 1103.0267 270.6
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

No patent data available for this compound.