PubChemLite - Heliotrine, n-oxide (C16H27NO6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@@H]1[C@H](CC2)O)[O-])O

InChI

InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14-,16?,17?/m0/s1

InChIKey

QSTHEUSPIBEICI-ORJSOOTCSA-N

Compound name

[(7S,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-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]+	330.19112	178.8
[M+Na]+	352.17306	182.4
[M-H]-	328.17656	177.5
[M+NH4]+	347.21766	195.5
[M+K]+	368.14700	176.4
[M+H-H2O]+	312.18110	180.1
[M+HCOO]-	374.18204	190.7
[M+CH3COO]-	388.19769	193.0
[M+Na-2H]-	350.15851	180.1
[M]+	329.18329	177.4
[M]-	329.18439	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.19112

178.8

[M+Na]+

352.17306

182.4

[M-H]-

328.17656

177.5

[M+NH4]+

347.21766

195.5

[M+K]+

368.14700

176.4

[M+H-H2O]+

312.18110

180.1

[M+HCOO]-

374.18204

190.7

[M+CH3COO]-

388.19769

193.0

[M+Na-2H]-

350.15851

180.1

[M]+

329.18329

177.4

[M]-

329.18439

177.4

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

Heliotrine, n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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