CID 482994

2-[4-[(e)-[6-[[6-[(e)-[4-(carboxymethyl)phenyl]azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-1-hydroxy-3-sulfo-2-naphthyl]azo]phenyl]acetic acid

Structural Information

Molecular Formula
C37H28N6O13S2
SMILES
C1=CC(=CC=C1CC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)CC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H28N6O13S2/c44-31(45)13-19-1-5-23(6-2-19)40-42-33-29(57(51,52)53)17-21-15-25(9-11-27(21)35(33)48)38-37(50)39-26-10-12-28-22(16-26)18-30(58(54,55)56)34(36(28)49)43-41-24-7-3-20(4-8-24)14-32(46)47/h1-12,15-18,48-49H,13-14H2,(H,44,45)(H,46,47)(H2,38,39,50)(H,51,52,53)(H,54,55,56)
InChIKey
GOHPCOFNIBZVDO-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

828.1156 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.12288 276.9
[M+Na]+ 851.10482 287.7
[M-H]- 827.10832 281.6
[M+NH4]+ 846.14942 283.2
[M+K]+ 867.07876 277.0
[M+H-H2O]+ 811.11286 260.1
[M+HCOO]- 873.11380 283.8
[M+CH3COO]- 887.12945 286.4
[M+Na-2H]- 849.09027 305.1
[M]+ 828.11505 319.9
[M]- 828.11615 319.9
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