CID 6448823

151921-16-3

Structural Information

Molecular Formula
C28H25ClN6O5S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)N4C(C(C4=O)Cl)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C28H25ClN6O5S/c1-17-25(27(40)33(31(17)2)19-11-7-4-8-12-19)30-16-23(38)32-21(36)15-22(37)35(28(32)41)34-20(24(29)26(34)39)14-13-18-9-5-3-6-10-18/h3-14,20,24,30H,15-16H2,1-2H3/b14-13+
InChIKey
MYFYUCXXFLQDLV-BUHFOSPRSA-N
Compound name
1-[3-chloro-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1296 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.13688 239.7
[M+Na]+ 615.11882 245.6
[M-H]- 591.12232 248.1
[M+NH4]+ 610.16342 232.2
[M+K]+ 631.09276 240.0
[M+H-H2O]+ 575.12686 221.7
[M+HCOO]- 637.12780 241.9
[M+CH3COO]- 651.14345 260.1
[M+Na-2H]- 613.10427 228.8
[M]+ 592.12905 251.2
[M]- 592.13015 251.2
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.