Ibrutinib m25 (C25H24N6O4)

Structural Information

Molecular Formula

SMILES

C=CC(=O)NC[C@@H](CCC(=O)O)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=CC=C4)N

InChI

InChI=1S/C25H24N6O4/c1-2-20(32)27-14-17(10-13-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-8-11-19(12-9-16)35-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,27,32)(H,33,34)(H2,26,28,29)/t17-/m1/s1

InChIKey

PBSUVSLBFFXSQM-QGZVFWFLSA-N

Compound name

(4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(prop-2-enoylamino)pentanoic acid

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]+	473.193176	210.8
[M+Na]+	495.175118	216.0
[M-H]-	471.178624	215.3
[M+NH4]+	490.219723	213.6
[M+K]+	511.149058	209.7
[M+H-H2O]+	455.183160	198.6
[M+HCOO]-	517.184101	227.3
[M+CH3COO]-	531.199751	239.2
[M+Na-2H]-	493.160566	211.7
[M]+	472.18535142	212.9
[M]-	472.18644858	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.193176

210.8

[M+Na]+

495.175118

216.0

[M-H]-

471.178624

215.3

[M+NH4]+

490.219723

213.6

[M+K]+

511.149058

209.7

[M+H-H2O]+

455.183160

198.6

[M+HCOO]-

517.184101

227.3

[M+CH3COO]-

531.199751

239.2

[M+Na-2H]-

493.160566

211.7

[M]+

472.18535142

212.9

[M]-

472.18644858

212.9

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

Ibrutinib m25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe