CID 129902030

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

Structural Information

Molecular Formula
C26H31N3O5
SMILES
C1CN(CCN1CCO)C(=O)[C@H]2[C@H]3C(=O)N([C@H]([C@H](O3)O2)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C26H31N3O5/c30-16-15-27-11-13-28(14-12-27)24(31)22-23-25(32)29(18-20-9-5-2-6-10-20)21(26(33-22)34-23)17-19-7-3-1-4-8-19/h1-10,21-23,26,30H,11-18H2/t21-,22+,23-,26-/m0/s1
InChIKey
VCNZRFQBGNZKPN-LNEBKTTKSA-N
Compound name
(1S,4S,5S,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-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

465.22638 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.23366 213.5
[M+Na]+ 488.21560 215.4
[M-H]- 464.21910 219.6
[M+NH4]+ 483.26020 216.1
[M+K]+ 504.18954 211.9
[M+H-H2O]+ 448.22364 201.3
[M+HCOO]- 510.22458 219.0
[M+CH3COO]- 524.24023 218.3
[M+Na-2H]- 486.20105 209.4
[M]+ 465.22583 210.4
[M]- 465.22693 210.4
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.