PubChemLite - Nsc-660841 (C22H26N4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=CC(=C(C(=O)C4=C2O)OC)OC

InChI

InChI=1S/C22H26N4O4/c1-5-25(6-2)10-9-23-13-7-8-14-19-17(13)20(27)18-15(26(19)12-24-14)11-16(29-3)22(30-4)21(18)28/h7-8,11-12,23,27H,5-6,9-10H2,1-4H3

InChIKey

GRQHDQZNSRJNRZ-UHFFFAOYSA-N

Compound name

10-[2-(diethylamino)ethylamino]-8-hydroxy-4,5-dimethoxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,7,9,11,13(16),14-heptaen-6-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]+	411.20268	199.6
[M+Na]+	433.18462	209.2
[M-H]-	409.18812	203.7
[M+NH4]+	428.22922	212.7
[M+K]+	449.15856	205.1
[M+H-H2O]+	393.19266	190.2
[M+HCOO]-	455.19360	219.9
[M+CH3COO]-	469.20925	236.3
[M+Na-2H]-	431.17007	203.9
[M]+	410.19485	210.7
[M]-	410.19595	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20268

199.6

[M+Na]+

433.18462

209.2

[M-H]-

409.18812

203.7

[M+NH4]+

428.22922

212.7

[M+K]+

449.15856

205.1

[M+H-H2O]+

393.19266

190.2

[M+HCOO]-

455.19360

219.9

[M+CH3COO]-

469.20925

236.3

[M+Na-2H]-

431.17007

203.9

[M]+

410.19485

210.7

[M]-

410.19595

210.7

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

Nsc-660841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe