PubChemLite - 3-[(6r)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol (C29H49NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCNC(CCO)C1[C@H](C2C(O1)OC(O2)(C)C)OCC3=CC=CC=C3

InChI

InChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24?,25?,26-,27?,28?/m1/s1

InChIKey

ZIPSQLYRIOOPDD-VTNLRAFSSA-N

Compound name

3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol

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]+	492.36836	229.9
[M+Na]+	514.35030	229.7
[M-H]-	490.35380	235.2
[M+NH4]+	509.39490	238.5
[M+K]+	530.32424	228.1
[M+H-H2O]+	474.35834	223.3
[M+HCOO]-	536.35928	242.4
[M+CH3COO]-	550.37493	242.0
[M+Na-2H]-	512.33575	225.9
[M]+	491.36053	237.3
[M]-	491.36163	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.36836

229.9

[M+Na]+

514.35030

229.7

[M-H]-

490.35380

235.2

[M+NH4]+

509.39490

238.5

[M+K]+

530.32424

228.1

[M+H-H2O]+

474.35834

223.3

[M+HCOO]-

536.35928

242.4

[M+CH3COO]-

550.37493

242.0

[M+Na-2H]-

512.33575

225.9

[M]+

491.36053

237.3

[M]-

491.36163

237.3

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

3-[(6r)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe