PubChemLite - 1219375-42-4 (C17H21NO5)

Structural Information

Molecular Formula

C₁₇H₂₁NO₅

SMILES

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]

InChI

InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

InChIKey

GSYQNAMOFFWAPF-UHFFFAOYSA-N

Compound name

(9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate

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]+	320.14925	176.0
[M+Na]+	342.13119	188.9
[M+NH4]+	337.17579	185.8
[M+K]+	358.10513	186.7
[M-H]-	318.13469	186.1
[M+Na-2H]-	340.11664	180.1
[M]+	319.14142	181.9
[M]-	319.14252	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.14925

176.0

[M+Na]+

342.13119

188.9

[M+NH4]+

337.17579

185.8

[M+K]+

358.10513

186.7

[M-H]-

318.13469

186.1

[M+Na-2H]-

340.11664

180.1

[M]+

319.14142

181.9

[M]-

319.14252

181.9

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

1219375-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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