PubChemLite - Chembl165651 (C21H29N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CN(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C

InChI

InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1

InChIKey

NETGNERKSZIJFZ-QXAKKESOSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-methylpropyl(2-phenylethyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

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]+	404.21800	201.0
[M+Na]+	426.19994	201.8
[M-H]-	402.20344	206.7
[M+NH4]+	421.24454	208.6
[M+K]+	442.17388	202.0
[M+H-H2O]+	386.20798	191.7
[M+HCOO]-	448.20892	218.1
[M+CH3COO]-	462.22457	234.3
[M+Na-2H]-	424.18539	196.6
[M]+	403.21017	200.2
[M]-	403.21127	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.21800

201.0

[M+Na]+

426.19994

201.8

[M-H]-

402.20344

206.7

[M+NH4]+

421.24454

208.6

[M+K]+

442.17388

202.0

[M+H-H2O]+

386.20798

191.7

[M+HCOO]-

448.20892

218.1

[M+CH3COO]-

462.22457

234.3

[M+Na-2H]-

424.18539

196.6

[M]+

403.21017

200.2

[M]-

403.21127

200.2

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

Chembl165651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe