PubChemLite - 3-[(6r)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol (C35H61NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36-30(25-27-37)31-32(38-28-29-23-20-19-21-24-29)33-34(39-31)41-35(2,3)40-33/h19-21,23-24,30-34,36-37H,4-18,22,25-28H2,1-3H3/t30?,31?,32-,33?,34?/m1/s1

InChIKey

OCGCPAOENJJSLZ-HDCXSMLZSA-N

Compound name

3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)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]+	576.46224	255.6
[M+Na]+	598.44418	252.7
[M-H]-	574.44768	259.6
[M+NH4]+	593.48878	260.6
[M+K]+	614.41812	249.9
[M+H-H2O]+	558.45222	248.0
[M+HCOO]-	620.45316	266.0
[M+CH3COO]-	634.46881	258.8
[M+Na-2H]-	596.42963	248.6
[M]+	575.45441	264.9
[M]-	575.45551	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.46224

255.6

[M+Na]+

598.44418

252.7

[M-H]-

574.44768

259.6

[M+NH4]+

593.48878

260.6

[M+K]+

614.41812

249.9

[M+H-H2O]+

558.45222

248.0

[M+HCOO]-

620.45316

266.0

[M+CH3COO]-

634.46881

258.8

[M+Na-2H]-

596.42963

248.6

[M]+

575.45441

264.9

[M]-

575.45551

264.9

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-(octadecylamino)propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe