CID 483004

3-[(e)-(4-arsonophenyl)azo]-7-[[6-[(e)-(4-arsonophenyl)azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C33H26As2N6O15S2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)[As](=O)(O)O)S(=O)(=O)O)S(=O)(=O)O)[As](=O)(O)O
InChI
InChI=1S/C33H26As2N6O15S2/c42-31-25-11-9-23(13-17(25)15-27(57(51,52)53)29(31)40-38-21-5-1-19(2-6-21)34(45,46)47)36-33(44)37-24-10-12-26-18(14-24)16-28(58(54,55)56)30(32(26)43)41-39-22-7-3-20(4-8-22)35(48,49)50/h1-16,42-43H,(H2,36,37,44)(H2,45,46,47)(H2,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
LAGKHLSGCVPHKU-UHFFFAOYSA-N
Compound name
3-[(4-arsonophenyl)diazenyl]-7-[[6-[(4-arsonophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

959.9329 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.94018 276.8
[M+Na]+ 982.92212 287.8
[M-H]- 958.92562 280.6
[M+NH4]+ 977.96672 282.4
[M+K]+ 998.89606 277.0
[M+H-H2O]+ 942.93016 259.8
[M+HCOO]- 1004.9311 283.1
[M+CH3COO]- 1018.9468 285.7
[M+Na-2H]- 980.90757 302.7
[M]+ 959.93235 311.1
[M]- 959.93345 311.1
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.