PubChemLite - Genz-644282 (C22H21N3O5)

Structural Information

Molecular Formula

SMILES

CNCCN1C2=C(C=NC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC

InChI

InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3

InChIKey

BAORCAMWLWRZQG-UHFFFAOYSA-N

Compound name

16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-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]+	408.15541	198.4
[M+Na]+	430.13735	214.7
[M+NH4]+	425.18195	205.6
[M+K]+	446.11129	208.9
[M-H]-	406.14085	204.3
[M+Na-2H]-	428.12280	200.6
[M]+	407.14758	202.6
[M]-	407.14868	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.15541

198.4

[M+Na]+

430.13735

214.7

[M+NH4]+

425.18195

205.6

[M+K]+

446.11129

208.9

[M-H]-

406.14085

204.3

[M+Na-2H]-

428.12280

200.6

[M]+

407.14758

202.6

[M]-

407.14868

202.6

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

Genz-644282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe