CID 479672

(2r)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxo-n-[(1r)-1-phenylpropyl]azetidine-1-carboxamide

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2[C@H](CC2=O)CSC3=NC=CN3C
InChI
InChI=1S/C18H22N4O2S/c1-3-15(13-7-5-4-6-8-13)20-17(24)22-14(11-16(22)23)12-25-18-19-9-10-21(18)2/h4-10,14-15H,3,11-12H2,1-2H3,(H,20,24)/t14-,15-/m1/s1
InChIKey
XPAHWRGMIGWABJ-HUUCEWRRSA-N
Compound name
(2R)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxo-N-[(1R)-1-phenylpropyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.14636 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 184.5
[M+Na]+ 381.13558 188.4
[M-H]- 357.13908 189.6
[M+NH4]+ 376.18018 188.5
[M+K]+ 397.10952 187.0
[M+H-H2O]+ 341.14362 168.5
[M+HCOO]- 403.14456 197.0
[M+CH3COO]- 417.16021 217.3
[M+Na-2H]- 379.12103 180.5
[M]+ 358.14581 195.3
[M]- 358.14691 195.3
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.