CID 483003

4-hydroxy-7-[[5-hydroxy-6-[(e)-(2-iodo-4-methoxycarbonyl-phenyl)azo]-7-sulfo-2-naphthyl]carbamoylamino]-3-[(e)-(2-iodo-4-methoxycarbonyl-phenyl)azo]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C37H26I2N6O13S2
SMILES
COC(=O)C1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)C(=O)OC)I)S(=O)(=O)O)S(=O)(=O)O)I
InChI
InChI=1S/C37H26I2N6O13S2/c1-57-35(48)17-3-9-27(25(38)13-17)42-44-31-29(59(51,52)53)15-19-11-21(5-7-23(19)33(31)46)40-37(50)41-22-6-8-24-20(12-22)16-30(60(54,55)56)32(34(24)47)45-43-28-10-4-18(14-26(28)39)36(49)58-2/h3-16,46-47H,1-2H3,(H2,40,41,50)(H,51,52,53)(H,54,55,56)
InChIKey
DNBYOCTUNTZLMN-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-iodo-4-methoxycarbonylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-iodo-4-methoxycarbonylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1079.9088 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.9161 298.5
[M+Na]+ 1102.8980 307.2
[M-H]- 1078.9015 302.5
[M+NH4]+ 1097.9426 303.3
[M+K]+ 1118.8720 296.8
[M+H-H2O]+ 1062.9061 285.2
[M+HCOO]- 1124.9070 303.6
[M+CH3COO]- 1138.9227 305.3
[M+Na-2H]- 1100.8835 320.8
[M]+ 1079.9083 330.2
[M]- 1079.9093 330.2
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