PubChemLite - (2r,3r,4s)-4-amino-3-acetamido-2-((2-phenylethyl)(propyl)carbamoyl)-3,4-dihydro-2h-pyran-6-carboxylic acid (C20H27N3O5)

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)C

InChI

InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1

InChIKey

ZNRGSYNQOLEMKF-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-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]+	390.20235	196.4
[M+Na]+	412.18429	197.8
[M-H]-	388.18779	202.2
[M+NH4]+	407.22889	204.6
[M+K]+	428.15823	197.5
[M+H-H2O]+	372.19233	186.9
[M+HCOO]-	434.19327	214.8
[M+CH3COO]-	448.20892	230.3
[M+Na-2H]-	410.16974	193.6
[M]+	389.19452	195.8
[M]-	389.19562	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.20235

196.4

[M+Na]+

412.18429

197.8

[M-H]-

388.18779

202.2

[M+NH4]+

407.22889

204.6

[M+K]+

428.15823

197.5

[M+H-H2O]+

372.19233

186.9

[M+HCOO]-

434.19327

214.8

[M+CH3COO]-

448.20892

230.3

[M+Na-2H]-

410.16974

193.6

[M]+

389.19452

195.8

[M]-

389.19562

195.8

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

(2r,3r,4s)-4-amino-3-acetamido-2-((2-phenylethyl)(propyl)carbamoyl)-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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