CID 166314

Einecs 276-891-7

Structural Information

Molecular Formula
C31H30N8O11S2
SMILES
CC1=C(C=C(C=C1)N=NC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)N=NC4=CC(=C(C=C4)C)S(=O)(=O)O)NC(=O)CO)NC(=O)CO)S(=O)(=O)O
InChI
InChI=1S/C31H30N8O11S2/c1-17-3-5-21(13-27(17)51(45,46)47)36-38-23-9-7-19(11-25(23)34-29(42)15-40)32-31(44)33-20-8-10-24(26(12-20)35-30(43)16-41)39-37-22-6-4-18(2)28(14-22)52(48,49)50/h3-14,40-41H,15-16H2,1-2H3,(H,34,42)(H,35,43)(H2,32,33,44)(H,45,46,47)(H,48,49,50)
InChIKey
IRJYTEISOYWSIR-UHFFFAOYSA-N
Compound name
5-[[2-[(2-hydroxyacetyl)amino]-4-[[3-[(2-hydroxyacetyl)amino]-4-[(4-methyl-3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

754.1475 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.154776 269.0
[M+Na]+ 777.136718 277.6
[M-H]- 753.140224 272.2
[M+NH4]+ 772.181323 274.3
[M+K]+ 793.110658 269.2
[M+H-H2O]+ 737.144760 251.4
[M+HCOO]- 799.145701 275.0
[M+CH3COO]- 813.161351 277.7
[M+Na-2H]- 775.122166 301.1
[M]+ 754.14695142 309.4
[M]- 754.14804858 309.4
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.