PubChemLite - (1r,3s)-n-[4-(1,3-benzoxazol-2-yl)phenyl]-n-methyl-3-propanamidocyclopentane-1-carboxamide (C23H25N3O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C2=CC=C(C=C2)C3=NC4=CC=CC=C4O3

InChI

InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1

InChIKey

YNFDIGJKJPNFFD-SJORKVTESA-N

Compound name

(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-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]+	392.19688	194.7
[M+Na]+	414.17882	199.3
[M-H]-	390.18232	206.3
[M+NH4]+	409.22342	207.3
[M+K]+	430.15276	197.0
[M+H-H2O]+	374.18686	185.7
[M+HCOO]-	436.18780	216.4
[M+CH3COO]-	450.20345	227.3
[M+Na-2H]-	412.16427	193.6
[M]+	391.18905	196.9
[M]-	391.19015	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.19688

194.7

[M+Na]+

414.17882

199.3

[M-H]-

390.18232

206.3

[M+NH4]+

409.22342

207.3

[M+K]+

430.15276

197.0

[M+H-H2O]+

374.18686

185.7

[M+HCOO]-

436.18780

216.4

[M+CH3COO]-

450.20345

227.3

[M+Na-2H]-

412.16427

193.6

[M]+

391.18905

196.9

[M]-

391.19015

196.9

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

(1r,3s)-n-[4-(1,3-benzoxazol-2-yl)phenyl]-n-methyl-3-propanamidocyclopentane-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe