CID 462725

Chembl420379

Structural Information

Molecular Formula
C30H43N5O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)O)CC4=CN=CC=C4
InChI
InChI=1S/C30H43N5O5/c1-30(2,3)33-28(37)26-19-34(18-23-10-7-12-31-17-23)13-14-35(26)20-27(36)25(16-22-8-5-4-6-9-22)32-29(38)40-24-11-15-39-21-24/h4-10,12,17,24-27,36H,11,13-16,18-21H2,1-3H3,(H,32,38)(H,33,37)/t24-,25-,26-,27+/m0/s1
InChIKey
UOEBAAHINGCOAA-YIPNQBBMSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.3264 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.33368 230.6
[M+Na]+ 576.31562 225.9
[M-H]- 552.31912 236.2
[M+NH4]+ 571.36022 228.3
[M+K]+ 592.28956 224.2
[M+H-H2O]+ 536.32366 218.4
[M+HCOO]- 598.32460 237.2
[M+CH3COO]- 612.34025 251.9
[M+Na-2H]- 574.30107 226.2
[M]+ 553.32585 225.9
[M]- 553.32695 225.9
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.