CID 139595662

Ns00078172

Structural Information

Molecular Formula
C24H21CuN5O10S2
SMILES
COC1=C(C=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)[N+](=[Cu])[N-]C4=C(C=CC(=C4)S(=O)(=O)O)O)OC
InChI
InChI=1S/C24H21N5O10S2.Cu/c1-38-20-10-16(26-28-18-9-14(40(32,33)34)4-6-19(18)30)17(11-21(20)39-2)27-29-23-22(41(35,36)37)8-12-7-13(25)3-5-15(12)24(23)31;/h3-11,30-31H,25H2,1-2H3,(H,32,33,34)(H,35,36,37);
InChIKey
GNVYPJRRXFKBEZ-UHFFFAOYSA-N
Compound name
[[2-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-4,5-dimethoxyphenyl]-(2-hydroxy-5-sulfophenyl)azanidylazaniumylidene]copper
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.00256 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.009836 236.6
[M+Na]+ 688.991778 236.8
[M-H]- 664.995284 242.6
[M+NH4]+ 684.036383 234.8
[M+K]+ 704.965718 228.8
[M+H-H2O]+ 648.999820 229.0
[M+HCOO]- 711.000761 246.9
[M+CH3COO]- 725.016411 261.5
[M+Na-2H]- 686.977226 268.1
[M]+ 666.00201142 279.2
[M]- 666.00310858 279.2
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.