CID 479666

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

Structural Information

Molecular Formula
C21H21N3O2S2
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)N2[C@H](CC2=O)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H21N3O2S2/c1-2-16(14-8-4-3-5-9-14)22-20(26)24-15(12-19(24)25)13-27-21-23-17-10-6-7-11-18(17)28-21/h3-11,15-16H,2,12-13H2,1H3,(H,22,26)/t15-,16-/m1/s1
InChIKey
BCBDXTJWRDVZRG-HZPDHXFCSA-N
Compound name
(2R)-2-(1,3-benzothiazol-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

411.1075 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11478 190.3
[M+Na]+ 434.09672 194.9
[M-H]- 410.10022 196.8
[M+NH4]+ 429.14132 194.6
[M+K]+ 450.07066 191.7
[M+H-H2O]+ 394.10476 175.1
[M+HCOO]- 456.10570 199.0
[M+CH3COO]- 470.12135 197.8
[M+Na-2H]- 432.08217 188.2
[M]+ 411.10695 202.6
[M]- 411.10805 202.6
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.