PubChemLite - 9plj1n5ya3 (C26H32N8O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C=NN2CO)C3=NN(C4=C3C(=NC=N4)N5CC[C@@H](C5)N6CCCCC6)C

InChI

InChI=1S/C26H32N8O/c1-18-6-8-19(9-7-18)24-21(14-29-34(24)17-35)23-22-25(31(2)30-23)27-16-28-26(22)33-13-10-20(15-33)32-11-4-3-5-12-32/h6-9,14,16,20,35H,3-5,10-13,15,17H2,1-2H3/t20-/m0/s1

InChIKey

DKAAVHCAIRBPCF-FQEVSTJZSA-N

Compound name

[5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol

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]+	473.27718	214.7
[M+Na]+	495.25912	221.7
[M-H]-	471.26262	221.6
[M+NH4]+	490.30372	217.0
[M+K]+	511.23306	212.9
[M+H-H2O]+	455.26716	200.8
[M+HCOO]-	517.26810	222.9
[M+CH3COO]-	531.28375	219.9
[M+Na-2H]-	493.24457	205.6
[M]+	472.26935	212.2
[M]-	472.27045	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.27718

214.7

[M+Na]+

495.25912

221.7

[M-H]-

471.26262

221.6

[M+NH4]+

490.30372

217.0

[M+K]+

511.23306

212.9

[M+H-H2O]+

455.26716

200.8

[M+HCOO]-

517.26810

222.9

[M+CH3COO]-

531.28375

219.9

[M+Na-2H]-

493.24457

205.6

[M]+

472.26935

212.2

[M]-

472.27045

212.2

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

9plj1n5ya3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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