CID 5278448

1-azetidinecarboxylic acid, 2-[[[(1r)-1-methyl-2-(methylamino)-2-oxoethyl]amino]carbonyl]-2-(phenylmethyl)-, phenylmethyl ester

Structural Information

Molecular Formula
C23H27N3O4
SMILES
C[C@H](C(=O)NC)NC(=O)C1(CCN1C(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C23H27N3O4/c1-17(20(27)24-2)25-21(28)23(15-18-9-5-3-6-10-18)13-14-26(23)22(29)30-16-19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3,(H,24,27)(H,25,28)/t17-,23?/m1/s1
InChIKey
ZCPISMBSLGHKME-LIXIDFRTSA-N
Compound name
benzyl 2-benzyl-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.20016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.20744 206.0
[M+Na]+ 432.18938 205.6
[M-H]- 408.19288 212.3
[M+NH4]+ 427.23398 208.6
[M+K]+ 448.16332 206.8
[M+H-H2O]+ 392.19742 189.6
[M+HCOO]- 454.19836 222.9
[M+CH3COO]- 468.21401 229.2
[M+Na-2H]- 430.17483 204.8
[M]+ 409.19961 213.9
[M]- 409.20071 213.9
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.