CID 129903871

(1s,4r,5r,7r)-3,4-dibenzyl-7-[(2s)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

Structural Information

Molecular Formula
C25H28N2O5
SMILES
C1C[C@H](N(C1)C(=O)[C@H]2[C@H]3C(=O)N([C@@H]([C@H](O3)O2)CC4=CC=CC=C4)CC5=CC=CC=C5)CO
InChI
InChI=1S/C25H28N2O5/c28-16-19-12-7-13-26(19)23(29)21-22-24(30)27(15-18-10-5-2-6-11-18)20(25(31-21)32-22)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,25,28H,7,12-16H2/t19-,20+,21+,22-,25-/m0/s1
InChIKey
LSPWMZYUMSQQRQ-MNCJVYIZSA-N
Compound name
(1S,4R,5R,7R)-3,4-dibenzyl-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.19983 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20711 203.7
[M+Na]+ 459.18905 207.1
[M-H]- 435.19255 212.5
[M+NH4]+ 454.23365 211.2
[M+K]+ 475.16299 204.2
[M+H-H2O]+ 419.19709 194.8
[M+HCOO]- 481.19803 213.6
[M+CH3COO]- 495.21368 210.8
[M+Na-2H]- 457.17450 198.7
[M]+ 436.19928 202.5
[M]- 436.20038 202.5
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.