CID 470624

Benzyl n-[(1s,2r)-1-benzyl-3-[(2r,5s)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C26H36N2O5
SMILES
COC[C@H]1CC[C@H](N1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)COC
InChI
InChI=1S/C26H36N2O5/c1-31-18-22-13-14-23(19-32-2)28(22)16-25(29)24(15-20-9-5-3-6-10-20)27-26(30)33-17-21-11-7-4-8-12-21/h3-12,22-25,29H,13-19H2,1-2H3,(H,27,30)/t22-,23+,24-,25+/m0/s1
InChIKey
HDUKSAYWXZTNNC-FQUZAXHOSA-N
Compound name
benzyl N-[(2S,3R)-4-[(2S,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.26242 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26970 212.6
[M+Na]+ 479.25164 212.0
[M-H]- 455.25514 217.8
[M+NH4]+ 474.29624 219.4
[M+K]+ 495.22558 209.0
[M+H-H2O]+ 439.25968 201.9
[M+HCOO]- 501.26062 228.4
[M+CH3COO]- 515.27627 232.3
[M+Na-2H]- 477.23709 208.0
[M]+ 456.26187 214.1
[M]- 456.26297 214.1
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.