PubChemLite - Chebi:17734 (C20H20N2O3)

Structural Information

Molecular Formula

SMILES

C/C(=C/1\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/O

InChI

InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1

InChIKey

CNZIQHGDUXRUJS-PTNHGACKSA-N

Compound name

(2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

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]+	337.15468	181.2
[M+Na]+	359.13662	191.9
[M-H]-	335.14012	184.2
[M+NH4]+	354.18122	203.1
[M+K]+	375.11056	184.7
[M+H-H2O]+	319.14466	176.8
[M+HCOO]-	381.14560	193.4
[M+CH3COO]-	395.16125	191.6
[M+Na-2H]-	357.12207	178.4
[M]+	336.14685	182.1
[M]-	336.14795	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.15468

181.2

[M+Na]+

359.13662

191.9

[M-H]-

335.14012

184.2

[M+NH4]+

354.18122

203.1

[M+K]+

375.11056

184.7

[M+H-H2O]+

319.14466

176.8

[M+HCOO]-

381.14560

193.4

[M+CH3COO]-

395.16125

191.6

[M+Na-2H]-

357.12207

178.4

[M]+

336.14685

182.1

[M]-

336.14795

182.1

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

Chebi:17734

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe