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-(hexadecylamino)propanoate (C29H55NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H55NO6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-23(22-24(31)33-7-2)25-26(32-5)27-28(34-25)36-29(3,4)35-27/h23,25-28,30H,6-22H2,1-5H3/t23?,25-,26+,27-,28-/m1/s1

InChIKey

FUHJOJKBYCWYOV-ZKBDTURCSA-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-(hexadecylamino)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]+	514.41023	239.4
[M+Na]+	536.39217	238.2
[M-H]-	512.39567	242.1
[M+NH4]+	531.43677	248.0
[M+K]+	552.36611	238.0
[M+H-H2O]+	496.40021	233.8
[M+HCOO]-	558.40115	251.1
[M+CH3COO]-	572.41680	249.9
[M+Na-2H]-	534.37762	233.5
[M]+	513.40240	251.0
[M]-	513.40350	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.41023

239.4

[M+Na]+

536.39217

238.2

[M-H]-

512.39567

242.1

[M+NH4]+

531.43677

248.0

[M+K]+

552.36611

238.0

[M+H-H2O]+

496.40021

233.8

[M+HCOO]-

558.40115

251.1

[M+CH3COO]-

572.41680

249.9

[M+Na-2H]-

534.37762

233.5

[M]+

513.40240

251.0

[M]-

513.40350

251.0

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-(hexadecylamino)propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe