CID 470626

Benzyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(2s)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]carbamate

Structural Information

Molecular Formula
C24H32N2O4
SMILES
COC[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C24H32N2O4/c1-29-18-21-13-8-14-26(21)16-23(27)22(15-19-9-4-2-5-10-19)25-24(28)30-17-20-11-6-3-7-12-20/h2-7,9-12,21-23,27H,8,13-18H2,1H3,(H,25,28)/t21-,22-,23+/m0/s1
InChIKey
ZZVQVSWYMXHROK-RJGXRXQPSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.2362 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.24348 201.4
[M+Na]+ 435.22542 201.0
[M-H]- 411.22892 206.6
[M+NH4]+ 430.27002 209.9
[M+K]+ 451.19936 197.6
[M+H-H2O]+ 395.23346 190.9
[M+HCOO]- 457.23440 217.8
[M+CH3COO]- 471.25005 223.1
[M+Na-2H]- 433.21087 198.3
[M]+ 412.23565 200.4
[M]- 412.23675 200.4
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.