PubChemLite - 3-[(6r)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclopropylamino)propan-1-ol (C20H29NO5)

Structural Information

Molecular Formula

SMILES

CC1(OC2[C@@H](C(OC2O1)C(CCO)NC3CC3)OCC4=CC=CC=C4)C

InChI

InChI=1S/C20H29NO5/c1-20(2)25-18-17(23-12-13-6-4-3-5-7-13)16(24-19(18)26-20)15(10-11-22)21-14-8-9-14/h3-7,14-19,21-22H,8-12H2,1-2H3/t15?,16?,17-,18?,19?/m1/s1

InChIKey

NWRHUQGHGDJWNI-DBMMPTTLSA-N

Compound name

3-(cyclopropylamino)-3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]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]+	364.21184	177.7
[M+Na]+	386.19378	183.7
[M-H]-	362.19728	188.7
[M+NH4]+	381.23838	187.0
[M+K]+	402.16772	183.7
[M+H-H2O]+	346.20182	173.3
[M+HCOO]-	408.20276	192.9
[M+CH3COO]-	422.21841	216.6
[M+Na-2H]-	384.17923	179.5
[M]+	363.20401	184.1
[M]-	363.20511	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.21184

177.7

[M+Na]+

386.19378

183.7

[M-H]-

362.19728

188.7

[M+NH4]+

381.23838

187.0

[M+K]+

402.16772

183.7

[M+H-H2O]+

346.20182

173.3

[M+HCOO]-

408.20276

192.9

[M+CH3COO]-

422.21841

216.6

[M+Na-2H]-

384.17923

179.5

[M]+

363.20401

184.1

[M]-

363.20511

184.1

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-(cyclopropylamino)propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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