PubChemLite - Chembl162413 (C20H26N2O6)

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)O)NC(=O)C

InChI

InChI=1S/C20H26N2O6/c1-3-10-22(11-9-14-7-5-4-6-8-14)19(25)18-17(21-13(2)23)15(24)12-16(28-18)20(26)27/h4-8,12,15,17-18,24H,3,9-11H2,1-2H3,(H,21,23)(H,26,27)/t15-,17+,18+/m0/s1

InChIKey

BBDDLPOYPXNOTL-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-hydroxy-2-[2-phenylethyl(propyl)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]+	391.18636	194.0
[M+Na]+	413.16830	195.7
[M-H]-	389.17180	199.0
[M+NH4]+	408.21290	202.0
[M+K]+	429.14224	195.5
[M+H-H2O]+	373.17634	185.1
[M+HCOO]-	435.17728	210.8
[M+CH3COO]-	449.19293	225.4
[M+Na-2H]-	411.15375	191.7
[M]+	390.17853	194.8
[M]-	390.17963	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.18636

194.0

[M+Na]+

413.16830

195.7

[M-H]-

389.17180

199.0

[M+NH4]+

408.21290

202.0

[M+K]+

429.14224

195.5

[M+H-H2O]+

373.17634

185.1

[M+HCOO]-

435.17728

210.8

[M+CH3COO]-

449.19293

225.4

[M+Na-2H]-

411.15375

191.7

[M]+

390.17853

194.8

[M]-

390.17963

194.8

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

Chembl162413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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