PubChemLite - X9tly4580z (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-CIGIFLASSA-N

Compound name

(2R,3S,5E,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	179.3
[M+Na]+	359.13662	189.3
[M+NH4]+	354.18122	188.2
[M+K]+	375.11056	187.4
[M-H]-	335.14012	178.7
[M+Na-2H]-	357.12207	177.9
[M]+	336.14685	180.4
[M]-	336.14795	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.15468

179.3

[M+Na]+

359.13662

189.3

[M+NH4]+

354.18122

188.2

[M+K]+

375.11056

187.4

[M-H]-

335.14012

178.7

[M+Na-2H]-

357.12207

177.9

[M]+

336.14685

180.4

[M]-

336.14795

180.4

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

X9tly4580z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe