PubChemLite - Chembl349042 (C21H29N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H29N3O5/c1-3-11-24(12-10-14-8-6-5-7-9-14)20(26)19-18(23-17(25)4-2)15(22)13-16(29-19)21(27)28/h5-9,13,15,18-19H,3-4,10-12,22H2,1-2H3,(H,23,25)(H,27,28)/t15-,18+,19+/m0/s1

InChIKey

QONGHRWGVXIVSE-KFKAGJAMSA-N

Compound name

(2R,3R,4S)-4-amino-2-[2-phenylethyl(propyl)carbamoyl]-3-(propanoylamino)-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	200.9
[M+Na]+	426.19994	201.8
[M-H]-	402.20344	206.4
[M+NH4]+	421.24454	208.5
[M+K]+	442.17388	201.3
[M+H-H2O]+	386.20798	191.2
[M+HCOO]-	448.20892	218.9
[M+CH3COO]-	462.22457	233.3
[M+Na-2H]-	424.18539	197.6
[M]+	403.21017	200.6
[M]-	403.21127	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.21800

200.9

[M+Na]+

426.19994

201.8

[M-H]-

402.20344

206.4

[M+NH4]+

421.24454

208.5

[M+K]+

442.17388

201.3

[M+H-H2O]+

386.20798

191.2

[M+HCOO]-

448.20892

218.9

[M+CH3COO]-

462.22457

233.3

[M+Na-2H]-

424.18539

197.6

[M]+

403.21017

200.6

[M]-

403.21127

200.6

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

Chembl349042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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