CID 483093

3-[(e)-(4-acetamidophenyl)azo]-7-[[2-[[6-[(e)-(4-acetamidophenyl)azo]-5-hydroxy-7-sulfo-2-naphthyl]amino]-2-oxo-acetyl]amino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C38H30N8O12S2
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)NC(=O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H30N8O12S2/c1-19(47)39-23-3-7-25(8-4-23)43-45-33-31(59(53,54)55)17-21-15-27(11-13-29(21)35(33)49)41-37(51)38(52)42-28-12-14-30-22(16-28)18-32(60(56,57)58)34(36(30)50)46-44-26-9-5-24(6-10-26)40-20(2)48/h3-18,49-50H,1-2H3,(H,39,47)(H,40,48)(H,41,51)(H,42,52)(H,53,54,55)(H,56,57,58)
InChIKey
QLTZTCOWADYERO-UHFFFAOYSA-N
Compound name
3-[(4-acetamidophenyl)diazenyl]-7-[[2-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

854.14246 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.14974 284.4
[M+Na]+ 877.13168 294.3
[M-H]- 853.13518 289.8
[M+NH4]+ 872.17628 290.9
[M+K]+ 893.10562 284.9
[M+H-H2O]+ 837.13972 267.0
[M+HCOO]- 899.14066 291.2
[M+CH3COO]- 913.15631 293.5
[M+Na-2H]- 875.11713 316.4
[M]+ 854.14191 331.5
[M]- 854.14301 331.5
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