PubChemLite - Ethyl 3-[(3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate (C20H29NO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC)NCC3=CC=CC=C3

InChI

InChI=1S/C20H29NO6/c1-5-24-15(22)11-14(21-12-13-9-7-6-8-10-13)16-17(23-4)18-19(25-16)27-20(2,3)26-18/h6-10,14,16-19,21H,5,11-12H2,1-4H3/t14?,16-,17+,18-,19-/m1/s1

InChIKey

LWSUYTSBYPLYDM-MSEHENTLSA-N

Compound name

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate

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]+	380.20678	191.8
[M+Na]+	402.18872	196.0
[M-H]-	378.19222	200.5
[M+NH4]+	397.23332	205.6
[M+K]+	418.16266	197.7
[M+H-H2O]+	362.19676	186.9
[M+HCOO]-	424.19770	208.4
[M+CH3COO]-	438.21335	220.3
[M+Na-2H]-	400.17417	192.0
[M]+	379.19895	198.2
[M]-	379.20005	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.20678

191.8

[M+Na]+

402.18872

196.0

[M-H]-

378.19222

200.5

[M+NH4]+

397.23332

205.6

[M+K]+

418.16266

197.7

[M+H-H2O]+

362.19676

186.9

[M+HCOO]-

424.19770

208.4

[M+CH3COO]-

438.21335

220.3

[M+Na-2H]-

400.17417

192.0

[M]+

379.19895

198.2

[M]-

379.20005

198.2

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

Ethyl 3-[(3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe