CID 479659

(2r)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-oxo-n-[(1r)-1-phenylpropyl]azetidine-1-carboxamide

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2[C@H](CC2=O)CSC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C21H21N3O3S/c1-2-16(14-8-4-3-5-9-14)22-20(26)24-15(12-19(24)25)13-28-21-23-17-10-6-7-11-18(17)27-21/h3-11,15-16H,2,12-13H2,1H3,(H,22,26)/t15-,16-/m1/s1
InChIKey
LAEJBMPGRCSINE-HZPDHXFCSA-N
Compound name
(2R)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-oxo-N-[(1R)-1-phenylpropyl]azetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.13037 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 190.1
[M+Na]+ 418.11959 195.0
[M-H]- 394.12309 198.1
[M+NH4]+ 413.16419 193.5
[M+K]+ 434.09353 194.4
[M+H-H2O]+ 378.12763 174.7
[M+HCOO]- 440.12857 203.6
[M+CH3COO]- 454.14422 223.0
[M+Na-2H]- 416.10504 189.5
[M]+ 395.12982 203.5
[M]- 395.13092 203.5
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.