PubChemLite - 2095311-51-4 (C22H23N5O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C22H23N5O2/c1-2-16-12-26(22(28)29-14-15-6-4-3-5-7-15)13-17(16)19-10-24-20-11-25-21-18(27(19)20)8-9-23-21/h3-11,16-17,23H,2,12-14H2,1H3/t16-,17+/m1/s1

InChIKey

WGODLIHFGCQOPO-SJORKVTESA-N

Compound name

benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-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]+	390.19246	191.7
[M+Na]+	412.17440	205.4
[M+NH4]+	407.21900	197.9
[M+K]+	428.14834	204.2
[M-H]-	388.17790	194.5
[M+Na-2H]-	410.15985	197.6
[M]+	389.18463	194.3
[M]-	389.18573	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.19246

191.7

[M+Na]+

412.17440

205.4

[M+NH4]+

407.21900

197.9

[M+K]+

428.14834

204.2

[M-H]-

388.17790

194.5

[M+Na-2H]-

410.15985

197.6

[M]+

389.18463

194.3

[M]-

389.18573

194.3

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

2095311-51-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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