PubChemLite - Bila 2185bs (C35H46N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)SC4=CC=NC=C4)O

InChI

InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1

InChIKey

WVPSCZBMYQIZMS-QNRWOPMTSA-N

Compound name

(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-4-pyridin-4-ylsulfanylpiperidine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	619.33128	247.4
[M+Na]+	641.31322	244.1
[M-H]-	617.31672	253.0
[M+NH4]+	636.35782	244.3
[M+K]+	657.28716	238.9
[M+H-H2O]+	601.32126	235.1
[M+HCOO]-	663.32220	251.5
[M+CH3COO]-	677.33785	266.5
[M+Na-2H]-	639.29867	242.6
[M]+	618.32345	246.7
[M]-	618.32455	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.33128

247.4

[M+Na]+

641.31322

244.1

[M-H]-

617.31672

253.0

[M+NH4]+

636.35782

244.3

[M+K]+

657.28716

238.9

[M+H-H2O]+

601.32126

235.1

[M+HCOO]-

663.32220

251.5

[M+CH3COO]-

677.33785

266.5

[M+Na-2H]-

639.29867

242.6

[M]+

618.32345

246.7

[M]-

618.32455

246.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bila 2185bs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe