CID 171537

Dtxsid60886201

Structural Information

Molecular Formula
C33H27N9O9S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C33H27N9O9S2/c1-19-29(32(44)41(39-19)25-11-15-27(16-12-25)52(46,47)48)37-35-23-5-3-21(4-6-23)31(43)34-22-7-9-24(10-8-22)36-38-30-20(2)40-42(33(30)45)26-13-17-28(18-14-26)53(49,50)51/h3-18,29-30H,1-2H3,(H,34,43)(H,46,47,48)(H,49,50,51)
InChIKey
DHTZJXQLSJCXGW-UHFFFAOYSA-N
Compound name
4-[3-methyl-4-[[4-[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.1373 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.14458 253.1
[M+Na]+ 780.12652 265.5
[M-H]- 756.13002 252.9
[M+NH4]+ 775.17112 258.0
[M+K]+ 796.10046 254.6
[M+H-H2O]+ 740.13456 234.3
[M+HCOO]- 802.13550 259.0
[M+CH3COO]- 816.15115 262.1
[M+Na-2H]- 778.11197 264.2
[M]+ 757.13675 288.4
[M]- 757.13785 288.4
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.