PubChemLite - 630421-46-4 (C16H28N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C16H28N2O6/c1-15(2,3)11(17-14(23)24-16(4,5)6)12(20)18-8-9(19)7-10(18)13(21)22/h9-11,19H,7-8H2,1-6H3,(H,17,23)(H,21,22)/t9-,10+,11-/m1/s1

InChIKey

XYXBVELFAOEJDK-OUAUKWLOSA-N

Compound name

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-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]+	345.20201	179.7
[M+Na]+	367.18395	182.3
[M-H]-	343.18745	178.8
[M+NH4]+	362.22855	191.9
[M+K]+	383.15789	182.8
[M+H-H2O]+	327.19199	174.9
[M+HCOO]-	389.19293	191.4
[M+CH3COO]-	403.20858	209.5
[M+Na-2H]-	365.16940	177.1
[M]+	344.19418	179.5
[M]-	344.19528	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20201

179.7

[M+Na]+

367.18395

182.3

[M-H]-

343.18745

178.8

[M+NH4]+

362.22855

191.9

[M+K]+

383.15789

182.8

[M+H-H2O]+

327.19199

174.9

[M+HCOO]-

389.19293

191.4

[M+CH3COO]-

403.20858

209.5

[M+Na-2H]-

365.16940

177.1

[M]+

344.19418

179.5

[M]-

344.19528

179.5

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

630421-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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