CID 371547

Nsc645876

Structural Information

Molecular Formula
C33H21ClN4O6S
SMILES
COC(=O)C(C1=CSC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)C(=O)NC5=C(C(=O)C6=CC=CC=C6C5=O)Cl
InChI
InChI=1S/C33H21ClN4O6S/c1-44-32(43)25(30(41)31(42)36-27-26(34)28(39)20-14-8-9-15-21(20)29(27)40)23-17-45-33(35-23)38-24(19-12-6-3-7-13-19)16-22(37-38)18-10-4-2-5-11-18/h2-17,25H,1H3,(H,36,42)
InChIKey
CMOZJHRSCJTGLV-UHFFFAOYSA-N
Compound name
methyl 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-2-[2-(3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.08704 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.09432 244.9
[M+Na]+ 659.07626 251.5
[M-H]- 635.07976 259.5
[M+NH4]+ 654.12086 246.4
[M+K]+ 675.05020 246.3
[M+H-H2O]+ 619.08430 234.9
[M+HCOO]- 681.08524 253.5
[M+CH3COO]- 695.10089 250.9
[M+Na-2H]- 657.06171 239.2
[M]+ 636.08649 253.9
[M]- 636.08759 253.9
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.