PubChemLite - Sm 1212 (C17H31NO6)

Structural Information

Molecular Formula

SMILES

CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCCCN(C)C)C

InChI

InChI=1S/C17H31NO6/c1-16(2)20-10-11(22-16)12-13(19-9-7-8-18(5)6)14-15(21-12)24-17(3,4)23-14/h11-15H,7-10H2,1-6H3/t11-,12-,13+,14-,15-/m1/s1

InChIKey

PMSINIYTMCRNNW-UXXRCYHCSA-N

Compound name

3-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-N,N-dimethylpropan-1-amine

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]+	346.22243	179.6
[M+Na]+	368.20437	185.4
[M-H]-	344.20787	190.7
[M+NH4]+	363.24897	196.8
[M+K]+	384.17831	190.1
[M+H-H2O]+	328.21241	179.5
[M+HCOO]-	390.21335	195.0
[M+CH3COO]-	404.22900	217.2
[M+Na-2H]-	366.18982	181.5
[M]+	345.21460	188.0
[M]-	345.21570	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.22243

179.6

[M+Na]+

368.20437

185.4

[M-H]-

344.20787

190.7

[M+NH4]+

363.24897

196.8

[M+K]+

384.17831

190.1

[M+H-H2O]+

328.21241

179.5

[M+HCOO]-

390.21335

195.0

[M+CH3COO]-

404.22900

217.2

[M+Na-2H]-

366.18982

181.5

[M]+

345.21460

188.0

[M]-

345.21570

188.0

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

Sm 1212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe