PubChemLite - 3-(2-ethoxycarbonyl-ethylamino)-3-((3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-propionic acid, ethyl ester (C18H31NO8)

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)OC

InChI

InChI=1S/C18H31NO8/c1-6-23-12(20)8-9-19-11(10-13(21)24-7-2)14-15(22-5)16-17(25-14)27-18(3,4)26-16/h11,14-17,19H,6-10H2,1-5H3/t11?,14-,15+,16-,17-/m1/s1

InChIKey

AQLXOTBHSAHZJT-GYIVVWPJSA-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-[(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]+	390.21224	192.7
[M+Na]+	412.19418	196.0
[M-H]-	388.19768	197.7
[M+NH4]+	407.23878	206.2
[M+K]+	428.16812	199.5
[M+H-H2O]+	372.20222	189.2
[M+HCOO]-	434.20316	207.9
[M+CH3COO]-	448.21881	222.5
[M+Na-2H]-	410.17963	192.1
[M]+	389.20441	202.3
[M]-	389.20551	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.21224

192.7

[M+Na]+

412.19418

196.0

[M-H]-

388.19768

197.7

[M+NH4]+

407.23878

206.2

[M+K]+

428.16812

199.5

[M+H-H2O]+

372.20222

189.2

[M+HCOO]-

434.20316

207.9

[M+CH3COO]-

448.21881

222.5

[M+Na-2H]-

410.17963

192.1

[M]+

389.20441

202.3

[M]-

389.20551

202.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe