Acide tetrahydroalstonique [french] (C20H22N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)O)NC5=CC=CC=C45

InChI

InChI=1S/C20H22N2O3/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24/h2-5,10-11,14-15,18,21H,6-9H2,1H3,(H,23,24)/t11-,14-,15-,18-/m0/s1

InChIKey

QEWOIOZAHZCAFC-HEWDHTHVSA-N

Compound name

(1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid

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]+	339.170336	177.8
[M+Na]+	361.152278	184.7
[M-H]-	337.155784	179.6
[M+NH4]+	356.196883	191.6
[M+K]+	377.126218	179.0
[M+H-H2O]+	321.160320	169.4
[M+HCOO]-	383.161261	185.4
[M+CH3COO]-	397.176911	186.1
[M+Na-2H]-	359.137726	179.9
[M]+	338.16251142	174.3
[M]-	338.16360858	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.170336

177.8

[M+Na]+

361.152278

184.7

[M-H]-

337.155784

179.6

[M+NH4]+

356.196883

191.6

[M+K]+

377.126218

179.0

[M+H-H2O]+

321.160320

169.4

[M+HCOO]-

383.161261

185.4

[M+CH3COO]-

397.176911

186.1

[M+Na-2H]-

359.137726

179.9

[M]+

338.16251142

174.3

[M]-

338.16360858

174.3

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

Acide tetrahydroalstonique [french]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe