PubChemLite - Nsc-660840 (C21H24N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N4O3/c1-4-24(5-2)11-10-22-13-6-7-14-19-17(13)21(27)18-15(26)8-9-16(28-3)20(18)25(19)12-23-14/h6-9,12,22,27H,4-5,10-11H2,1-3H3

InChIKey

CCUYKRLXKTWTGP-UHFFFAOYSA-N

Compound name

10-[2-(diethylamino)ethylamino]-8-hydroxy-3-methoxy-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]+	381.19212	191.4
[M+Na]+	403.17406	201.1
[M-H]-	379.17756	195.5
[M+NH4]+	398.21866	205.7
[M+K]+	419.14800	196.3
[M+H-H2O]+	363.18210	182.2
[M+HCOO]-	425.18304	212.2
[M+CH3COO]-	439.19869	229.9
[M+Na-2H]-	401.15951	196.9
[M]+	380.18429	200.5
[M]-	380.18539	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.19212

191.4

[M+Na]+

403.17406

201.1

[M-H]-

379.17756

195.5

[M+NH4]+

398.21866

205.7

[M+K]+

419.14800

196.3

[M+H-H2O]+

363.18210

182.2

[M+HCOO]-

425.18304

212.2

[M+CH3COO]-

439.19869

229.9

[M+Na-2H]-

401.15951

196.9

[M]+

380.18429

200.5

[M]-

380.18539

200.5

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

Nsc-660840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe