PubChemLite - Carboxamide deriv. 4ab (C20H27N3O5)

Structural Information

Molecular Formula

SMILES

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

InChIKey

JPWICWCKANHMHT-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-phenylethyl(propan-2-yl)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	196.6
[M+Na]+	412.18429	197.7
[M-H]-	388.18779	202.4
[M+NH4]+	407.22889	204.7
[M+K]+	428.15823	198.1
[M+H-H2O]+	372.19233	187.4
[M+HCOO]-	434.19327	214.0
[M+CH3COO]-	448.20892	231.4
[M+Na-2H]-	410.16974	192.6
[M]+	389.19452	195.4
[M]-	389.19562	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.20235

196.6

[M+Na]+

412.18429

197.7

[M-H]-

388.18779

202.4

[M+NH4]+

407.22889

204.7

[M+K]+

428.15823

198.1

[M+H-H2O]+

372.19233

187.4

[M+HCOO]-

434.19327

214.0

[M+CH3COO]-

448.20892

231.4

[M+Na-2H]-

410.16974

192.6

[M]+

389.19452

195.4

[M]-

389.19562

195.4

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

Carboxamide deriv. 4ab

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe