PubChemLite - Chembl317571 (C19H25N3O5)

Structural Information

Molecular Formula

SMILES

CCN(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/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1

InChIKey

AYQRQGLLNSQUHF-USXIJHARSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(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]+	376.18668	191.9
[M+Na]+	398.16862	193.8
[M-H]-	374.17212	197.9
[M+NH4]+	393.21322	200.7
[M+K]+	414.14256	193.7
[M+H-H2O]+	358.17666	182.6
[M+HCOO]-	420.17760	210.7
[M+CH3COO]-	434.19325	227.4
[M+Na-2H]-	396.15407	189.7
[M]+	375.17885	191.0
[M]-	375.17995	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.18668

191.9

[M+Na]+

398.16862

193.8

[M-H]-

374.17212

197.9

[M+NH4]+

393.21322

200.7

[M+K]+

414.14256

193.7

[M+H-H2O]+

358.17666

182.6

[M+HCOO]-

420.17760

210.7

[M+CH3COO]-

434.19325

227.4

[M+Na-2H]-

396.15407

189.7

[M]+

375.17885

191.0

[M]-

375.17995

191.0

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

Chembl317571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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