PubChemLite - Lerociclib (C26H34N8O)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6

InChI

InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)

InChIKey

YPJRHEKCFKOVRT-UHFFFAOYSA-N

Compound name

4-[[5-(4-propan-2-ylpiperazin-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]+	475.29283	217.9
[M+Na]+	497.27477	221.8
[M-H]-	473.27827	219.4
[M+NH4]+	492.31937	219.9
[M+K]+	513.24871	212.2
[M+H-H2O]+	457.28281	201.7
[M+HCOO]-	519.28375	219.9
[M+CH3COO]-	533.29940	220.3
[M+Na-2H]-	495.26022	216.6
[M]+	474.28500	208.4
[M]-	474.28610	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.29283

217.9

[M+Na]+

497.27477

221.8

[M-H]-

473.27827

219.4

[M+NH4]+

492.31937

219.9

[M+K]+

513.24871

212.2

[M+H-H2O]+

457.28281

201.7

[M+HCOO]-

519.28375

219.9

[M+CH3COO]-

533.29940

220.3

[M+Na-2H]-

495.26022

216.6

[M]+

474.28500

208.4

[M]-

474.28610

208.4

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

Lerociclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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