PubChemLite - (2r,3r,4s)-3-acetamido-4-amino-2-[[2-(dimethylamino)-2-oxo-ethyl]-phenethyl-carbamoyl]-3,4-dihydro-2h-pyran-6-carboxylic acid (C21H28N4O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(CCC2=CC=CC=C2)CC(=O)N(C)C)C(=O)O)N

InChI

InChI=1S/C21H28N4O6/c1-13(26)23-18-15(22)11-16(21(29)30)31-19(18)20(28)25(12-17(27)24(2)3)10-9-14-7-5-4-6-8-14/h4-8,11,15,18-19H,9-10,12,22H2,1-3H3,(H,23,26)(H,29,30)/t15-,18+,19+/m0/s1

InChIKey

XDQAKKQRMMEGRF-KFKAGJAMSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[[2-(dimethylamino)-2-oxoethyl]-(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]+	433.20818	206.1
[M+Na]+	455.19012	206.2
[M-H]-	431.19362	213.1
[M+NH4]+	450.23472	212.6
[M+K]+	471.16406	208.4
[M+H-H2O]+	415.19816	196.1
[M+HCOO]-	477.19910	225.1
[M+CH3COO]-	491.21475	243.9
[M+Na-2H]-	453.17557	201.8
[M]+	432.20035	206.4
[M]-	432.20145	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20818

206.1

[M+Na]+

455.19012

206.2

[M-H]-

431.19362

213.1

[M+NH4]+

450.23472

212.6

[M+K]+

471.16406

208.4

[M+H-H2O]+

415.19816

196.1

[M+HCOO]-

477.19910

225.1

[M+CH3COO]-

491.21475

243.9

[M+Na-2H]-

453.17557

201.8

[M]+

432.20035

206.4

[M]-

432.20145

206.4

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

(2r,3r,4s)-3-acetamido-4-amino-2-[[2-(dimethylamino)-2-oxo-ethyl]-phenethyl-carbamoyl]-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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