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 290.1
[M+Na]+ 1218.9942 303.9
[M-H]- 1194.9977 294.7
[M+NH4]+ 1214.0388 296.5
[M+K]+ 1234.9682 288.9
[M+H-H2O]+ 1179.0023 281.8
[M+HCOO]- 1241.0032 296.7
[M+CH3COO]- 1255.0189 298.2
[M+Na-2H]- 1216.9797 308.4
[M]+ 1196.0045 324.8
[M]- 1196.0055 324.8
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.