PubChemLite - 3-((3ar,5r,6s,6ar)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester (C24H35NO8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(CC(=O)OCC)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3

InChI

InChI=1S/C24H35NO8/c1-5-28-18(26)12-13-25-17(14-19(27)29-6-2)20-21(30-15-16-10-8-7-9-11-16)22-23(31-20)33-24(3,4)32-22/h7-11,17,20-23,25H,5-6,12-15H2,1-4H3/t17?,20-,21+,22-,23-/m1/s1

InChIKey

HUKIPHWVJMOUCF-IJQZUKMQSA-N

Compound name

ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-ethoxy-3-oxopropyl)amino]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]+	466.24355	213.6
[M+Na]+	488.22549	215.4
[M-H]-	464.22899	221.5
[M+NH4]+	483.27009	223.4
[M+K]+	504.19943	217.9
[M+H-H2O]+	448.23353	208.3
[M+HCOO]-	510.23447	228.2
[M+CH3COO]-	524.25012	235.9
[M+Na-2H]-	486.21094	211.4
[M]+	465.23572	222.8
[M]-	465.23682	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.24355

213.6

[M+Na]+

488.22549

215.4

[M-H]-

464.22899

221.5

[M+NH4]+

483.27009

223.4

[M+K]+

504.19943

217.9

[M+H-H2O]+

448.23353

208.3

[M+HCOO]-

510.23447

228.2

[M+CH3COO]-

524.25012

235.9

[M+Na-2H]-

486.21094

211.4

[M]+

465.23572

222.8

[M]-

465.23682

222.8

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-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe