PubChemLite - Dihydrodiol ibrutinib (C25H26N6O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1

InChIKey

NWKPMPRXJGMTKQ-DIAVIDTQSA-N

Compound name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-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]+	475.20882	209.9
[M+Na]+	497.19076	214.4
[M-H]-	473.19426	214.5
[M+NH4]+	492.23536	210.5
[M+K]+	513.16470	207.5
[M+H-H2O]+	457.19880	196.8
[M+HCOO]-	519.19974	219.9
[M+CH3COO]-	533.21539	214.8
[M+Na-2H]-	495.17621	209.3
[M]+	474.20099	207.0
[M]-	474.20209	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20882

209.9

[M+Na]+

497.19076

214.4

[M-H]-

473.19426

214.5

[M+NH4]+

492.23536

210.5

[M+K]+

513.16470

207.5

[M+H-H2O]+

457.19880

196.8

[M+HCOO]-

519.19974

219.9

[M+CH3COO]-

533.21539

214.8

[M+Na-2H]-

495.17621

209.3

[M]+

474.20099

207.0

[M]-

474.20209

207.0

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

Dihydrodiol ibrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe