PubChemLite - Oth5th48vk (C22H29N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)C

InChI

InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20-,21-,22-,24-/m0/s1

InChIKey

AFJPGVUCVDCFPM-BBFZNYENSA-N

Compound name

methyl (1S,9R,10S,12S,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

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]+	386.22002	165.5
[M+Na]+	408.20196	169.2
[M+NH4]+	403.24656	174.8
[M+K]+	424.17590	166.4
[M-H]-	384.20546	163.4
[M+Na-2H]-	406.18741	165.8
[M]+	385.21219	165.9
[M]-	385.21329	165.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.22002

165.5

[M+Na]+

408.20196

169.2

[M+NH4]+

403.24656

174.8

[M+K]+

424.17590

166.4

[M-H]-

384.20546

163.4

[M+Na-2H]-

406.18741

165.8

[M]+

385.21219

165.9

[M]-

385.21329

165.9

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

Oth5th48vk

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe