PubChemLite - 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]+	366.21761	186.6
[M+Na]+	388.19955	192.4
[M-H]-	364.20305	189.3
[M+NH4]+	383.24415	199.8
[M+K]+	404.17349	186.5
[M+H-H2O]+	348.20759	177.4
[M+HCOO]-	410.20853	195.8
[M+CH3COO]-	424.22418	194.3
[M+Na-2H]-	386.18500	188.6
[M]+	365.20978	183.3
[M]-	365.21088	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.21761

186.6

[M+Na]+

388.19955

192.4

[M-H]-

364.20305

189.3

[M+NH4]+

383.24415

199.8

[M+K]+

404.17349

186.5

[M+H-H2O]+

348.20759

177.4

[M+HCOO]-

410.20853

195.8

[M+CH3COO]-

424.22418

194.3

[M+Na-2H]-

386.18500

188.6

[M]+

365.20978

183.3

[M]-

365.21088

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

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