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 277.8
[M+Na]+ 887.18882 285.7
[M+NH4]+ 882.23342 282.6
[M+K]+ 903.16276 282.3
[M-H]- 863.19232 277.7
[M+Na-2H]- 885.17427 294.4
[M]+ 864.19905 281.3
[M]- 864.20015 281.3
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.