CID 165360401

Dtxsid101338461

Structural Information

Molecular Formula
C37H36N10O22S7
SMILES
CCC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)N)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C37H36N10O22S7/c1-2-20-5-3-4-6-25(20)40-36-41-35(42-37(43-36)71(51,52)16-14-69-76(65,66)67)39-23-9-12-27(72(53,54)55)26(19-23)45-47-33-29(74(59,60)61)18-21-17-28(73(56,57)58)32(31(38)30(21)34(33)48)46-44-22-7-10-24(11-8-22)70(49,50)15-13-68-75(62,63)64/h3-12,17-19,48H,2,13-16,38H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,40,41,42,43)
InChIKey
NMMWKDAXNAPIJY-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[[4-(2-ethylanilino)-6-(2-sulfooxyethylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1196.005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.0123 278.1
[M+Na]+ 1218.9942 286.3
[M+NH4]+ 1214.0388 283.7
[M+K]+ 1234.9682 284.0
[M-H]- 1194.9977 280.0
[M+Na-2H]- 1216.9797 303.6
[M]+ 1196.0045 282.6
[M]- 1196.0055 282.6
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.