Ibrutinib m34 (C25H26N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N6O3/c1-2-21(33)27-15-18(7-6-14-32)31-25-22(24(26)28-16-29-25)23(30-31)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29)/t18-/m1/s1

InChIKey

IFSZBDPQFKDONK-GOSISDBHSA-N

Compound name

N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]prop-2-enamide

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]+	459.213906	209.4
[M+Na]+	481.195848	215.0
[M-H]-	457.199354	213.7
[M+NH4]+	476.240453	213.1
[M+K]+	497.169788	207.7
[M+H-H2O]+	441.203890	197.0
[M+HCOO]-	503.204831	226.5
[M+CH3COO]-	517.220481	215.8
[M+Na-2H]-	479.181296	211.1
[M]+	458.20608142	211.4
[M]-	458.20717858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.213906

209.4

[M+Na]+

481.195848

215.0

[M-H]-

457.199354

213.7

[M+NH4]+

476.240453

213.1

[M+K]+

497.169788

207.7

[M+H-H2O]+

441.203890

197.0

[M+HCOO]-

503.204831

226.5

[M+CH3COO]-

517.220481

215.8

[M+Na-2H]-

479.181296

211.1

[M]+

458.20608142

211.4

[M]-

458.20717858

211.4

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

Ibrutinib m34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe