CID 467079

(2s)-n-(tert-butyl)-1-{(2r)-2-hydroxy-2-[(10s,13s)-10-isopropyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]ethyl}piperidine-2-carboxamide

Structural Information

Molecular Formula
C31H50N4O5
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCCCC(=O)N1)[C@@H](CN3CCCC[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C31H50N4O5/c1-21(2)28-30(39)32-24(26(36)20-35-17-9-8-11-25(35)29(38)34-31(3,4)5)19-22-13-15-23(16-14-22)40-18-10-6-7-12-27(37)33-28/h13-16,21,24-26,28,36H,6-12,17-20H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)/t24-,25-,26+,28-/m0/s1
InChIKey
YMLVHHGUZJRUTG-NAVOWQOKSA-N
Compound name
(2S)-N-tert-butyl-1-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.3781 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.38538 247.6
[M+Na]+ 581.36732 237.1
[M-H]- 557.37082 223.2
[M+NH4]+ 576.41192 246.3
[M+K]+ 597.34126 238.5
[M+H-H2O]+ 541.37536 246.9
[M+HCOO]- 603.37630 228.1
[M+CH3COO]- 617.39195 239.6
[M+Na-2H]- 579.35277 247.3
[M]+ 558.37755 240.2
[M]- 558.37865 240.2
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.