CID 462722

Chembl73662

Structural Information

Molecular Formula
C32H46N4O5
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)CCC4=CC=CC=C4
InChI
InChI=1S/C32H46N4O5/c1-32(2,3)34-30(38)28-21-35(16-14-24-10-6-4-7-11-24)17-18-36(28)22-29(37)27(20-25-12-8-5-9-13-25)33-31(39)41-26-15-19-40-23-26/h4-13,26-29,37H,14-23H2,1-3H3,(H,33,39)(H,34,38)/t26-,27-,28-,29+/m0/s1
InChIKey
GGTRMJYEQCFTPO-XFTNXAEASA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(2-phenylethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3468 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.35408 236.1
[M+Na]+ 589.33602 230.5
[M-H]- 565.33952 242.5
[M+NH4]+ 584.38062 234.6
[M+K]+ 605.30996 228.7
[M+H-H2O]+ 549.34406 224.3
[M+HCOO]- 611.34500 243.3
[M+CH3COO]- 625.36065 254.9
[M+Na-2H]- 587.32147 230.5
[M]+ 566.34625 231.5
[M]- 566.34735 231.5
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.