CID 171948

67875-09-6

Structural Information

Molecular Formula
C40H32N10O13S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O)C7=CC=C(C=C7)S(=O)(=O)O
InChI
InChI=1S/C40H32N10O13S3/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60/h3-21,35-36H,1-2H3,(H,41,51)(H,42,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
IIMIQYPVSCLNEB-UHFFFAOYSA-N
Compound name
2,5-bis[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.1312 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.13848 278.8
[M+Na]+ 979.12042 288.2
[M+NH4]+ 974.16502 285.3
[M+K]+ 995.09436 284.0
[M-H]- 955.12392 280.4
[M+Na-2H]- 977.10587 300.2
[M]+ 956.13065 284.0
[M]- 956.13175 284.0
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.