CID 385929

Nsc677392

Structural Information

Molecular Formula
C40H36N10O10S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)C(=O)CC(=O)NC5=CC=C(C=C5)OC)C)C(=O)CC(=O)NC6=CC=C(C=C6)OC
InChI
InChI=1S/C40H36N10O10S/c1-23-37(39(55)49(47-23)35(53)21-33(51)41-25-5-13-29(59-3)14-6-25)45-43-27-9-17-31(18-10-27)61(57,58)32-19-11-28(12-20-32)44-46-38-24(2)48-50(40(38)56)36(54)22-34(52)42-26-7-15-30(60-4)16-8-26/h5-20,37-38H,21-22H2,1-4H3,(H,41,51)(H,42,52)
InChIKey
BIIOLFWQCLKOSV-UHFFFAOYSA-N
Compound name
3-[4-[[4-[4-[[1-[3-(4-methoxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.23364 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.24092 271.8
[M+Na]+ 871.22286 280.8
[M-H]- 847.22636 272.6
[M+NH4]+ 866.26746 276.0
[M+K]+ 887.19680 270.4
[M+H-H2O]+ 831.23090 250.8
[M+HCOO]- 893.23184 276.5
[M+CH3COO]- 907.24749 279.2
[M+Na-2H]- 869.20831 287.6
[M]+ 848.23309 309.4
[M]- 848.23419 309.4
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.