PubChemLite - Chembl32936 (C20H37N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](COC1CC(=O)N1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C20H37N3O5/c1-12(2)9-13(11-27-15-10-14(24)22-15)21-17(25)16(19(3,4)5)23-18(26)28-20(6,7)8/h12-13,15-16H,9-11H2,1-8H3,(H,21,25)(H,22,24)(H,23,26)/t13-,15?,16+/m0/s1

InChIKey

MILNBBAYJXMUEC-ZNZOUBGRSA-N

Compound name

tert-butyl N-[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-(4-oxoazetidin-2-yl)oxypentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

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]+	400.28060	209.9
[M+Na]+	422.26254	207.1
[M-H]-	398.26604	208.7
[M+NH4]+	417.30714	211.4
[M+K]+	438.23648	211.2
[M+H-H2O]+	382.27058	196.3
[M+HCOO]-	444.27152	219.7
[M+CH3COO]-	458.28717	229.9
[M+Na-2H]-	420.24799	204.3
[M]+	399.27277	219.0
[M]-	399.27387	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.28060

209.9

[M+Na]+

422.26254

207.1

[M-H]-

398.26604

208.7

[M+NH4]+

417.30714

211.4

[M+K]+

438.23648

211.2

[M+H-H2O]+

382.27058

196.3

[M+HCOO]-

444.27152

219.7

[M+CH3COO]-

458.28717

229.9

[M+Na-2H]-

420.24799

204.3

[M]+

399.27277

219.0

[M]-

399.27387

219.0

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

Chembl32936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe