Ncgc00385307-01 (C20H20N2O3)

Structural Information

Molecular Formula

SMILES

C1CN2CC=C[C@@]34C2[C@]5(C1C6=CC7=C(C=C6N5C(=O)C3)OCO7)CC4

InChI

InChI=1S/C20H20N2O3/c23-17-10-19-3-1-6-21-7-2-13-12-8-15-16(25-11-24-15)9-14(12)22(17)20(13,5-4-19)18(19)21/h1,3,8-9,13,18H,2,4-7,10-11H2/t13?,18?,19-,20+/m0/s1

InChIKey

DTBOGXTYLFTPCH-JTWYTXTNSA-N

Compound name

(1S,19R)-8,10-dioxa-4,17-diazaheptacyclo[15.4.3.01,18.04,19.05,13.07,11.014,19]tetracosa-5,7(11),12,22-tetraen-3-one

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]+	337.154676	169.2
[M+Na]+	359.136618	176.9
[M-H]-	335.140124	175.8
[M+NH4]+	354.181223	191.2
[M+K]+	375.110558	172.6
[M+H-H2O]+	319.144660	160.4
[M+HCOO]-	381.145601	176.8
[M+CH3COO]-	395.161251	179.2
[M+Na-2H]-	357.122066	169.5
[M]+	336.14685142	168.1
[M]-	336.14794858	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.154676

169.2

[M+Na]+

359.136618

176.9

[M-H]-

335.140124

175.8

[M+NH4]+

354.181223

191.2

[M+K]+

375.110558

172.6

[M+H-H2O]+

319.144660

160.4

[M+HCOO]-

381.145601

176.8

[M+CH3COO]-

395.161251

179.2

[M+Na-2H]-

357.122066

169.5

[M]+

336.14685142

168.1

[M]-

336.14794858

168.1

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

Ncgc00385307-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe