PubChemLite - 3-(1,5-dimethyl-hexylamino)-3-((3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-propionic acid, ethyl ester (C21H39NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H39NO6/c1-8-25-16(23)12-15(22-14(4)11-9-10-13(2)3)17-18(24-7)19-20(26-17)28-21(5,6)27-19/h13-15,17-20,22H,8-12H2,1-7H3/t14?,15?,17-,18+,19-,20-/m1/s1

InChIKey

ULHKCTROXFPVNE-VRLZVRTISA-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-(6-methylheptan-2-ylamino)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]+	402.28502	205.1
[M+Na]+	424.26696	207.0
[M-H]-	400.27046	209.7
[M+NH4]+	419.31156	218.3
[M+K]+	440.24090	209.6
[M+H-H2O]+	384.27500	201.4
[M+HCOO]-	446.27594	217.7
[M+CH3COO]-	460.29159	229.0
[M+Na-2H]-	422.25241	201.0
[M]+	401.27719	212.9
[M]-	401.27829	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.28502

205.1

[M+Na]+

424.26696

207.0

[M-H]-

400.27046

209.7

[M+NH4]+

419.31156

218.3

[M+K]+

440.24090

209.6

[M+H-H2O]+

384.27500

201.4

[M+HCOO]-

446.27594

217.7

[M+CH3COO]-

460.29159

229.0

[M+Na-2H]-

422.25241

201.0

[M]+

401.27719

212.9

[M]-

401.27829

212.9

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

3-(1,5-dimethyl-hexylamino)-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

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