PubChemLite - Trilaciclib (C24H30N8O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6

InChI

InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)

InChIKey

PDGKHKMBHVFCMG-UHFFFAOYSA-N

Compound name

4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-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]+	447.26155	211.2
[M+Na]+	469.24349	216.3
[M-H]-	445.24699	212.9
[M+NH4]+	464.28809	214.3
[M+K]+	485.21743	206.4
[M+H-H2O]+	429.25153	194.8
[M+HCOO]-	491.25247	214.8
[M+CH3COO]-	505.26812	214.4
[M+Na-2H]-	467.22894	211.5
[M]+	446.25372	201.5
[M]-	446.25482	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.26155

211.2

[M+Na]+

469.24349

216.3

[M-H]-

445.24699

212.9

[M+NH4]+

464.28809

214.3

[M+K]+

485.21743

206.4

[M+H-H2O]+

429.25153

194.8

[M+HCOO]-

491.25247

214.8

[M+CH3COO]-

505.26812

214.4

[M+Na-2H]-

467.22894

211.5

[M]+

446.25372

201.5

[M]-

446.25482

201.5

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

Trilaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe