PubChemLite - Nsc691850 (C25H30N6O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C(=O)C2=C3C(=C(C=C2)NCCN4CCNCC4)C(=O)C5=CC=CC=C5N3C1=O

InChI

InChI=1S/C25H30N6O3/c1-28(2)15-16-30-24(33)18-7-8-19(27-11-14-29-12-9-26-10-13-29)21-22(18)31(25(30)34)20-6-4-3-5-17(20)23(21)32/h3-8,26-27H,9-16H2,1-2H3

InChIKey

BZNWQVPGRREPMU-UHFFFAOYSA-N

Compound name

15-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione

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]+	463.24523	214.1
[M+Na]+	485.22717	221.3
[M-H]-	461.23067	217.0
[M+NH4]+	480.27177	219.2
[M+K]+	501.20111	213.9
[M+H-H2O]+	445.23521	200.6
[M+HCOO]-	507.23615	226.6
[M+CH3COO]-	521.25180	220.0
[M+Na-2H]-	483.21262	219.2
[M]+	462.23740	216.4
[M]-	462.23850	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.24523

214.1

[M+Na]+

485.22717

221.3

[M-H]-

461.23067

217.0

[M+NH4]+

480.27177

219.2

[M+K]+

501.20111

213.9

[M+H-H2O]+

445.23521

200.6

[M+HCOO]-

507.23615

226.6

[M+CH3COO]-

521.25180

220.0

[M+Na-2H]-

483.21262

219.2

[M]+

462.23740

216.4

[M]-

462.23850

216.4

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

Nsc691850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe