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 277.8
[M+Na]+ 979.12042 291.7
[M-H]- 955.12392 281.0
[M+NH4]+ 974.16502 284.2
[M+K]+ 995.09436 279.3
[M+H-H2O]+ 939.12846 259.8
[M+HCOO]- 1001.1294 284.5
[M+CH3COO]- 1015.1451 286.8
[M+Na-2H]- 977.10587 292.7
[M]+ 956.13065 320.1
[M]- 956.13175 320.1
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.