CID 385925

Nsc677388

Structural Information

Molecular Formula
C40H36N10O8S
SMILES
CC1=CC=CC=C1NC(=O)CC(=O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C(=O)CC(=O)NC6=CC=CC=C6C)C
InChI
InChI=1S/C40H36N10O8S/c1-23-9-5-7-11-31(23)41-33(51)21-35(53)49-39(55)37(25(3)47-49)45-43-27-13-17-29(18-14-27)59(57,58)30-19-15-28(16-20-30)44-46-38-26(4)48-50(40(38)56)36(54)22-34(52)42-32-12-8-6-10-24(32)2/h5-20,37-38H,21-22H2,1-4H3,(H,41,51)(H,42,52)
InChIKey
NMZUPLXHJQOACQ-UHFFFAOYSA-N
Compound name
3-[3-methyl-4-[[4-[4-[[3-methyl-1-[3-(2-methylanilino)-3-oxopropanoyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.24384 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.25112 267.9
[M+Na]+ 839.23306 277.7
[M-H]- 815.23656 268.9
[M+NH4]+ 834.27766 272.5
[M+K]+ 855.20700 267.2
[M+H-H2O]+ 799.24110 246.8
[M+HCOO]- 861.24204 273.1
[M+CH3COO]- 875.25769 275.8
[M+Na-2H]- 837.21851 284.2
[M]+ 816.24329 307.7
[M]- 816.24439 307.7
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.