3-[(3ar,5r,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-propanoic acid (C17H23NO6)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CC(=O)O)N)OCC3=CC=CC=C3)C

InChI

InChI=1S/C17H23NO6/c1-17(2)23-15-14(21-9-10-6-4-3-5-7-10)13(22-16(15)24-17)11(18)8-12(19)20/h3-7,11,13-16H,8-9,18H2,1-2H3,(H,19,20)/t11?,13-,14+,15-,16-/m1/s1

InChIKey

JZEPJLDDDOIZPF-IXCHPVQKSA-N

Compound name

3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoic 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]+	338.159806	178.7
[M+Na]+	360.141748	183.7
[M-H]-	336.145254	186.1
[M+NH4]+	355.186353	193.2
[M+K]+	376.115688	184.9
[M+H-H2O]+	320.149790	174.4
[M+HCOO]-	382.150731	194.2
[M+CH3COO]-	396.166381	209.5
[M+Na-2H]-	358.127196	179.1
[M]+	337.15198142	181.6
[M]-	337.15307858	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.159806

178.7

[M+Na]+

360.141748

183.7

[M-H]-

336.145254

186.1

[M+NH4]+

355.186353

193.2

[M+K]+

376.115688

184.9

[M+H-H2O]+

320.149790

174.4

[M+HCOO]-

382.150731

194.2

[M+CH3COO]-

396.166381

209.5

[M+Na-2H]-

358.127196

179.1

[M]+

337.15198142

181.6

[M]-

337.15307858

181.6

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

3-[(3ar,5r,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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