CID 135511076

(e)-3-[4-[(e)-[1-hydroxy-7-[[8-hydroxy-7-[(e)-[4-[(e)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]azo]-6-sulfo-2-naphthyl]carbamoylamino]-3-sulfo-2-naphthyl]azo]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C39H28N6O13S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C=C3C(=C2O)C=C(C=C3)NC(=O)NC4=CC5=C(C(=C(C=C5C=C4)S(=O)(=O)O)N=NC6=CC=C(C=C6)/C=C/C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C39H28N6O13S2/c46-33(47)15-5-21-1-9-25(10-2-21)42-44-35-31(59(53,54)55)17-23-7-13-27(19-29(23)37(35)50)40-39(52)41-28-14-8-24-18-32(60(56,57)58)36(38(51)30(24)20-28)45-43-26-11-3-22(4-12-26)6-16-34(48)49/h1-20,50-51H,(H,46,47)(H,48,49)(H2,40,41,52)(H,53,54,55)(H,56,57,58)/b15-5+,16-6+,44-42?,45-43?
InChIKey
VKRCVDUSTLJHGS-LMEUAKGYSA-N
Compound name
(E)-3-[4-[[7-[[7-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.1156 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.12288 279.1
[M+Na]+ 875.10482 289.6
[M-H]- 851.10832 283.9
[M+NH4]+ 870.14942 285.3
[M+K]+ 891.07876 278.7
[M+H-H2O]+ 835.11286 261.9
[M+HCOO]- 897.11380 285.8
[M+CH3COO]- 911.12945 288.3
[M+Na-2H]- 873.09027 307.2
[M]+ 852.11505 321.9
[M]- 852.11615 321.9
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

No patent data available for this compound.