CID 166425

Dtxsid30904921

Structural Information

Molecular Formula
C40H36N10O17S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)OC)S(=O)(=O)O)NCCO
InChI
InChI=1S/C40H36N10O17S4/c1-19-10-28(33(67-3)18-27(19)47-49-30-16-24(69(57,58)59)12-21-13-25(70(60,61)62)17-31(52)35(21)30)43-40-45-38(41-8-9-51)44-39(46-40)42-22-4-6-26-20(11-22)14-34(71(63,64)65)36(37(26)53)50-48-29-15-23(68(54,55)56)5-7-32(29)66-2/h4-7,10-18,51-53H,8-9H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)
InChIKey
UIDCWNXUVWKOSK-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-[[4-(2-hydroxyethylamino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1056.1143 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.1216 307.9
[M+Na]+ 1079.1035 322.0
[M-H]- 1055.1070 310.4
[M+NH4]+ 1074.1481 314.0
[M+K]+ 1095.0775 306.0
[M+H-H2O]+ 1039.1116 294.5
[M+HCOO]- 1101.1125 313.8
[M+CH3COO]- 1115.1282 315.4
[M+Na-2H]- 1077.0890 328.0
[M]+ 1056.1138 348.2
[M]- 1056.1148 348.2
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