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	196.5
[M+Na]+	430.13735	208.0
[M-H]-	406.14085	203.4
[M+NH4]+	425.18195	207.7
[M+K]+	446.11129	205.1
[M+H-H2O]+	390.14539	186.5
[M+HCOO]-	452.14633	213.0
[M+CH3COO]-	466.16198	206.9
[M+Na-2H]-	428.12280	202.7
[M]+	407.14758	206.7
[M]-	407.14868	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.15541

196.5

[M+Na]+

430.13735

208.0

[M-H]-

406.14085

203.4

[M+NH4]+

425.18195

207.7

[M+K]+

446.11129

205.1

[M+H-H2O]+

390.14539

186.5

[M+HCOO]-

452.14633

213.0

[M+CH3COO]-

466.16198

206.9

[M+Na-2H]-

428.12280

202.7

[M]+

407.14758

206.7

[M]-

407.14868

206.7

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