CID 479678

4-[(methyl-{1-[(r)-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-azetidin-1-yl]-methanoyl}-amino)-methyl]-benzoic acid methyl ester

Structural Information

Molecular Formula
C19H20N4O4S
SMILES
CN(CC1=CC=C(C=C1)C(=O)OC)C(=O)N2[C@H](CC2=O)CSC3=NC=CC=N3
InChI
InChI=1S/C19H20N4O4S/c1-22(11-13-4-6-14(7-5-13)17(25)27-2)19(26)23-15(10-16(23)24)12-28-18-20-8-3-9-21-18/h3-9,15H,10-12H2,1-2H3/t15-/m1/s1
InChIKey
WOMRYLUPFCJMBE-OAHLLOKOSA-N
Compound name
methyl 4-[[methyl-[(4R)-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carbonyl]amino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1205 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12778 192.9
[M+Na]+ 423.10972 196.1
[M-H]- 399.11322 198.6
[M+NH4]+ 418.15432 193.3
[M+K]+ 439.08366 196.3
[M+H-H2O]+ 383.11776 175.1
[M+HCOO]- 445.11870 205.0
[M+CH3COO]- 459.13435 226.2
[M+Na-2H]- 421.09517 190.9
[M]+ 400.11995 205.9
[M]- 400.12105 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.