CID 44144654

72906-56-0

Structural Information

Molecular Formula
C41H36N8O10S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C(C3=CC=CC=C3)C4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)OC)OC)C7=CC=C(C=C7)S(=O)(=O)O
InChI
InChI=1S/C41H36N8O10S2/c1-24-38(40(50)48(46-24)29-12-16-31(17-13-29)60(52,53)54)44-42-33-20-10-27(22-35(33)58-3)37(26-8-6-5-7-9-26)28-11-21-34(36(23-28)59-4)43-45-39-25(2)47-49(41(39)51)30-14-18-32(19-15-30)61(55,56)57/h5-23,37-39H,1-4H3,(H,52,53,54)(H,55,56,57)
InChIKey
FPIQUVPYWHMFBX-UHFFFAOYSA-N
Compound name
4-[4-[[2-methoxy-4-[[3-methoxy-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-phenylmethyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.1996 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.20688 267.2
[M+Na]+ 887.18882 281.7
[M-H]- 863.19232 268.9
[M+NH4]+ 882.23342 273.1
[M+K]+ 903.16276 267.6
[M+H-H2O]+ 847.19686 248.3
[M+HCOO]- 909.19780 273.9
[M+CH3COO]- 923.21345 276.6
[M+Na-2H]- 885.17427 278.7
[M]+ 864.19905 305.5
[M]- 864.20015 305.5
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.