CID 470625

Benzyl n-[(1s,2r)-1-benzyl-3-[(2s,3r,4r,5r)-3,4-dimethoxy-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H40N2O7
SMILES
COC[C@@H]1[C@H]([C@@H]([C@@H](N1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)COC)OC)OC
InChI
InChI=1S/C28H40N2O7/c1-33-18-23-26(35-3)27(36-4)24(19-34-2)30(23)16-25(31)22(15-20-11-7-5-8-12-20)29-28(32)37-17-21-13-9-6-10-14-21/h5-14,22-27,31H,15-19H2,1-4H3,(H,29,32)/t22-,23-,24+,25+,26+,27+/m0/s1
InChIKey
NYUDNABDFVEERT-UIQLYKSZSA-N
Compound name
benzyl N-[(2S,3R)-4-[(2S,3R,4R,5R)-3,4-dimethoxy-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

516.28357 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.29085 225.6
[M+Na]+ 539.27279 225.2
[M-H]- 515.27629 231.1
[M+NH4]+ 534.31739 230.2
[M+K]+ 555.24673 223.7
[M+H-H2O]+ 499.28083 214.7
[M+HCOO]- 561.28177 240.9
[M+CH3COO]- 575.29742 245.0
[M+Na-2H]- 537.25824 219.3
[M]+ 516.28302 231.4
[M]- 516.28412 231.4
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.