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-(dodecylamino)propanoate (C25H47NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC

InChI

InChI=1S/C25H47NO6/c1-6-8-9-10-11-12-13-14-15-16-17-26-19(18-20(27)29-7-2)21-22(28-5)23-24(30-21)32-25(3,4)31-23/h19,21-24,26H,6-18H2,1-5H3/t19?,21-,22+,23-,24-/m1/s1

InChIKey

VQGCNIQEETYTLV-WZNAITLGSA-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-(dodecylamino)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]+	458.34761	221.6
[M+Na]+	480.32955	222.2
[M-H]-	456.33305	225.1
[M+NH4]+	475.37415	232.5
[M+K]+	496.30349	222.9
[M+H-H2O]+	440.33759	216.7
[M+HCOO]-	502.33853	234.8
[M+CH3COO]-	516.35418	238.6
[M+Na-2H]-	478.31500	217.8
[M]+	457.33978	232.0
[M]-	457.34088	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.34761

221.6

[M+Na]+

480.32955

222.2

[M-H]-

456.33305

225.1

[M+NH4]+

475.37415

232.5

[M+K]+

496.30349

222.9

[M+H-H2O]+

440.33759

216.7

[M+HCOO]-

502.33853

234.8

[M+CH3COO]-

516.35418

238.6

[M+Na-2H]-

478.31500

217.8

[M]+

457.33978

232.0

[M]-

457.34088

232.0

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-(dodecylamino)propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe