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
2
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]+ 755.15478 269.0
[M+Na]+ 777.13672 277.6
[M-H]- 753.14022 272.2
[M+NH4]+ 772.18132 274.3
[M+K]+ 793.11066 269.2
[M+H-H2O]+ 737.14476 251.4
[M+HCOO]- 799.14570 275.0
[M+CH3COO]- 813.16135 277.7
[M+Na-2H]- 775.12217 301.1
[M]+ 754.14695 309.4
[M]- 754.14805 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.