79120-79-9 (C22H27N3O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)C

InChI

InChI=1S/C22H27N3O2/c1-3-23-22(26)18-12-27-13(2)17-11-25-9-8-15-14-6-4-5-7-19(14)24-21(15)20(25)10-16(17)18/h4-7,12-13,16-17,20,24H,3,8-11H2,1-2H3,(H,23,26)/t13-,16-,17+,20-/m0/s1

InChIKey

IPYDTXHSXUMKBI-NYYTWLDWSA-N

Compound name

(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide

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]+	366.217606	186.6
[M+Na]+	388.199548	192.4
[M-H]-	364.203054	189.3
[M+NH4]+	383.244153	199.8
[M+K]+	404.173488	186.5
[M+H-H2O]+	348.207590	177.4
[M+HCOO]-	410.208531	195.8
[M+CH3COO]-	424.224181	194.3
[M+Na-2H]-	386.184996	188.6
[M]+	365.20978142	183.3
[M]-	365.21087858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.217606

186.6

[M+Na]+

388.199548

192.4

[M-H]-

364.203054

189.3

[M+NH4]+

383.244153

199.8

[M+K]+

404.173488

186.5

[M+H-H2O]+

348.207590

177.4

[M+HCOO]-

410.208531

195.8

[M+CH3COO]-

424.224181

194.3

[M+Na-2H]-

386.184996

188.6

[M]+

365.20978142

183.3

[M]-

365.21087858

183.3

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

79120-79-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe