CID 9575946

Ns00019535

Structural Information

Molecular Formula
C34H24N6O11S2
SMILES
C1=CC=C(C=C1)N/N=C\2/C(=CC3=C(C2=O)C=CC(=C3)NC(=O)NC4=CC5=CC(=O)/C(=N/NC6=CC=C(C=C6)C(=O)O)/C(=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N6O11S2/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)/b39-29-,40-30-
InChIKey
GKXAWCRBCBVLEJ-LDIFZFAOSA-N
Compound name
4-[(2Z)-2-[3-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-1-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.0944 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.101676 263.0
[M+Na]+ 779.083618 273.1
[M-H]- 755.087124 266.0
[M+NH4]+ 774.128223 268.7
[M+K]+ 795.057558 263.9
[M+H-H2O]+ 739.091660 246.1
[M+HCOO]- 801.092601 269.7
[M+CH3COO]- 815.108251 272.6
[M+Na-2H]- 777.069066 290.2
[M]+ 756.09385142 303.5
[M]- 756.09494858 303.5
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

No patent data available for this compound.