CID 503235

Schembl7385577

Structural Information

Molecular Formula
C33H42N4O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=CC=CC=C3)O)SC4=CC=NC=C4
InChI
InChI=1S/C33H42N4O4S/c1-33(2,3)36-32(40)29-21-27(42-26-14-17-34-18-15-26)16-19-37(29)22-30(38)28(20-24-10-6-4-7-11-24)35-31(39)23-41-25-12-8-5-9-13-25/h4-15,17-18,27-30,38H,16,19-23H2,1-3H3,(H,35,39)(H,36,40)/t27-,28+,29+,30-/m1/s1
InChIKey
OLOIDJFUZAUREK-IBHPWDLASA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-pyridin-4-ylsulfanylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

590.29266 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29994 237.6
[M+Na]+ 613.28188 233.6
[M-H]- 589.28538 242.8
[M+NH4]+ 608.32648 235.1
[M+K]+ 629.25582 228.5
[M+H-H2O]+ 573.28992 225.2
[M+HCOO]- 635.29086 242.5
[M+CH3COO]- 649.30651 258.2
[M+Na-2H]- 611.26733 235.1
[M]+ 590.29211 235.4
[M]- 590.29321 235.4
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

patents stripe