PubChemLite - Dx-52-1 (C19H23N3O4)

Structural Information

Molecular Formula

SMILES

CN1[C@H]2C[C@H]([C@@H]1[C@@H]3CC4=C([C@@H](N3[C@H]2C#N)CO)C(=CC=C4)OC)C(=O)O

InChI

InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25)/t11-,12+,13+,14+,15+,18-/m1/s1

InChIKey

YGWHMSNGVVTUIT-XZTJDVGNSA-N

Compound name

(1R,2S,10R,12R,13S,15R)-12-cyano-10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),5,7-triene-15-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]+	358.17613	182.8
[M+Na]+	380.15807	192.3
[M-H]-	356.16157	181.2
[M+NH4]+	375.20267	195.7
[M+K]+	396.13201	183.6
[M+H-H2O]+	340.16611	170.1
[M+HCOO]-	402.16705	188.3
[M+CH3COO]-	416.18270	189.5
[M+Na-2H]-	378.14352	181.8
[M]+	357.16830	177.3
[M]-	357.16940	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.17613

182.8

[M+Na]+

380.15807

192.3

[M-H]-

356.16157

181.2

[M+NH4]+

375.20267

195.7

[M+K]+

396.13201

183.6

[M+H-H2O]+

340.16611

170.1

[M+HCOO]-

402.16705

188.3

[M+CH3COO]-

416.18270

189.5

[M+Na-2H]-

378.14352

181.8

[M]+

357.16830

177.3

[M]-

357.16940

177.3

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

Dx-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe