15622-69-2 (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC

InChI

InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,19,22H,5,8-12H2,1-2H3/t19-,20-,21-/m1/s1

InChIKey

DAWIIFABKVMRDV-NJDAHSKKSA-N

Compound name

methyl (1S,12S,19S)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-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]+	353.185956	185.7
[M+Na]+	375.167898	191.4
[M-H]-	351.171404	187.8
[M+NH4]+	370.212503	206.0
[M+K]+	391.141838	185.8
[M+H-H2O]+	335.175940	177.5
[M+HCOO]-	397.176881	194.4
[M+CH3COO]-	411.192531	193.9
[M+Na-2H]-	373.153346	185.4
[M]+	352.17813142	183.4
[M]-	352.17922858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.185956

185.7

[M+Na]+

375.167898

191.4

[M-H]-

351.171404

187.8

[M+NH4]+

370.212503

206.0

[M+K]+

391.141838

185.8

[M+H-H2O]+

335.175940

177.5

[M+HCOO]-

397.176881

194.4

[M+CH3COO]-

411.192531

193.9

[M+Na-2H]-

373.153346

185.4

[M]+

352.17813142

183.4

[M]-

352.17922858

183.4

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

15622-69-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe