PubChemLite - Nsc695940 (C24H30N6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN)CCCNC2=C3C4=C(C=C2)N=CN4C5=CC=CC=C5C3=O

InChI

InChI=1S/C24H30N6O/c25-9-3-11-28-13-15-29(16-14-28)12-4-10-26-19-7-8-20-23-22(19)24(31)18-5-1-2-6-21(18)30(23)17-27-20/h1-2,5-8,17,26H,3-4,9-16,25H2

InChIKey

LGLBFPWUUGZYBJ-UHFFFAOYSA-N

Compound name

10-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-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]+	419.25538	201.0
[M+Na]+	441.23732	207.5
[M-H]-	417.24082	203.3
[M+NH4]+	436.28192	209.8
[M+K]+	457.21126	199.0
[M+H-H2O]+	401.24536	188.6
[M+HCOO]-	463.24630	215.2
[M+CH3COO]-	477.26195	207.7
[M+Na-2H]-	439.22277	205.0
[M]+	418.24755	201.7
[M]-	418.24865	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.25538

201.0

[M+Na]+

441.23732

207.5

[M-H]-

417.24082

203.3

[M+NH4]+

436.28192

209.8

[M+K]+

457.21126

199.0

[M+H-H2O]+

401.24536

188.6

[M+HCOO]-

463.24630

215.2

[M+CH3COO]-

477.26195

207.7

[M+Na-2H]-

439.22277

205.0

[M]+

418.24755

201.7

[M]-

418.24865

201.7

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

Nsc695940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe