CID 5485172

Schembl93507

Structural Information

Molecular Formula
C34H28N6O16S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N)OC)N/N=C/5\C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-21-,40-22+
InChIKey
BGULJNMSWJQIEK-VDSHAQKISA-N
Compound name
(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2747
Patents

904.04443 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.051706 280.1
[M+Na]+ 927.033648 293.2
[M-H]- 903.037154 284.6
[M+NH4]+ 922.078253 286.9
[M+K]+ 943.007588 281.5
[M+H-H2O]+ 887.041690 268.6
[M+HCOO]- 949.042631 287.4
[M+CH3COO]- 963.058281 289.8
[M+Na-2H]- 925.019096 305.9
[M]+ 904.04388142 318.1
[M]- 904.04497858 318.1
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.