PubChemLite - 7-acetyllycopsamine (C17H27NO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O

InChI

InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

InChIKey

RKDOFSJTBIDAHX-OFSOMGBPSA-N

Compound name

[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

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]+	342.19112	182.7
[M+Na]+	364.17306	185.7
[M-H]-	340.17656	182.5
[M+NH4]+	359.21766	197.7
[M+K]+	380.14700	185.5
[M+H-H2O]+	324.18110	178.1
[M+HCOO]-	386.18204	194.6
[M+CH3COO]-	400.19769	207.1
[M+Na-2H]-	362.15851	178.3
[M]+	341.18329	184.5
[M]-	341.18439	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.19112

182.7

[M+Na]+

364.17306

185.7

[M-H]-

340.17656

182.5

[M+NH4]+

359.21766

197.7

[M+K]+

380.14700

185.5

[M+H-H2O]+

324.18110

178.1

[M+HCOO]-

386.18204

194.6

[M+CH3COO]-

400.19769

207.1

[M+Na-2H]-

362.15851

178.3

[M]+

341.18329

184.5

[M]-

341.18439

184.5

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

7-acetyllycopsamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe