PubChemLite - Culmerciclib (C24H27FN8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C=C(C=CC2=NN1C)C3=NC(=NC=C3F)NC4=NC=C(C=C4)N5CCNCC5

InChI

InChI=1S/C24H27FN8/c1-15(2)23-18-12-16(4-6-20(18)31-32(23)3)22-19(25)14-28-24(30-22)29-21-7-5-17(13-27-21)33-10-8-26-9-11-33/h4-7,12-15,26H,8-11H2,1-3H3,(H,27,28,29,30)

InChIKey

LLFOBMRPWNABCB-UHFFFAOYSA-N

Compound name

5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine

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]+	447.24156	212.1
[M+Na]+	469.22350	219.8
[M-H]-	445.22700	214.5
[M+NH4]+	464.26810	212.9
[M+K]+	485.19744	208.9
[M+H-H2O]+	429.23154	196.7
[M+HCOO]-	491.23248	220.6
[M+CH3COO]-	505.24813	216.9
[M+Na-2H]-	467.20895	211.5
[M]+	446.23373	207.9
[M]-	446.23483	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.24156

212.1

[M+Na]+

469.22350

219.8

[M-H]-

445.22700

214.5

[M+NH4]+

464.26810

212.9

[M+K]+

485.19744

208.9

[M+H-H2O]+

429.23154

196.7

[M+HCOO]-

491.23248

220.6

[M+CH3COO]-

505.24813

216.9

[M+Na-2H]-

467.20895

211.5

[M]+

446.23373

207.9

[M]-

446.23483

207.9

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

Culmerciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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