CID 3073735

151921-14-1

Structural Information

Molecular Formula
C26H23ClN6O5S
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)C5=CC=CC=C5
InChI
InChI=1S/C26H23ClN6O5S/c1-15-22(25(38)31(29(15)2)17-11-7-4-8-12-17)28-14-20(36)30-18(34)13-19(35)32(26(30)39)33-23(21(27)24(33)37)16-9-5-3-6-10-16/h3-12,21,23,28H,13-14H2,1-2H3
InChIKey
XDBGMCYNXUNRAG-UHFFFAOYSA-N
Compound name
1-(3-chloro-2-oxo-4-phenylazetidin-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

566.1139 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.12118 231.7
[M+Na]+ 589.10312 238.2
[M-H]- 565.10662 240.4
[M+NH4]+ 584.14772 225.3
[M+K]+ 605.07706 233.4
[M+H-H2O]+ 549.11116 213.9
[M+HCOO]- 611.11210 234.4
[M+CH3COO]- 625.12775 255.9
[M+Na-2H]- 587.08857 221.7
[M]+ 566.11335 243.4
[M]- 566.11445 243.4
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.