PubChemLite - Ibrutinib (C25H24N6O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

InChIKey

XYFPWWZEPKGCCK-GOSISDBHSA-N

Compound name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-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]+	441.20336	207.0
[M+Na]+	463.18530	222.4
[M+NH4]+	458.22990	212.2
[M+K]+	479.15924	216.4
[M-H]-	439.18880	212.9
[M+Na-2H]-	461.17075	215.9
[M]+	440.19553	210.8
[M]-	440.19663	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.20336

207.0

[M+Na]+

463.18530

222.4

[M+NH4]+

458.22990

212.2

[M+K]+

479.15924

216.4

[M-H]-

439.18880

212.9

[M+Na-2H]-

461.17075

215.9

[M]+

440.19553

210.8

[M]-

440.19663

210.8

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

Ibrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe