Ibrutinib-sulfenic acid (C25H26N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N6O3S/c26-24-22-23(17-8-10-20(11-9-17)34-19-6-2-1-3-7-19)29-31(25(22)28-16-27-24)18-5-4-13-30(15-18)21(32)12-14-35-33/h1-3,6-11,16,18,33H,4-5,12-15H2,(H2,26,27,28)/t18-/m1/s1

InChIKey

PSQBUACIOURRRJ-GOSISDBHSA-N

Compound name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-hydroxysulfanylpropan-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]+	491.185976	212.8
[M+Na]+	513.167918	219.4
[M-H]-	489.171424	218.4
[M+NH4]+	508.212523	214.8
[M+K]+	529.141858	211.0
[M+H-H2O]+	473.175960	201.0
[M+HCOO]-	535.176901	221.1
[M+CH3COO]-	549.192551	218.4
[M+Na-2H]-	511.153366	211.8
[M]+	490.17815142	213.4
[M]-	490.17924858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.185976

212.8

[M+Na]+

513.167918

219.4

[M-H]-

489.171424

218.4

[M+NH4]+

508.212523

214.8

[M+K]+

529.141858

211.0

[M+H-H2O]+

473.175960

201.0

[M+HCOO]-

535.176901

221.1

[M+CH3COO]-

549.192551

218.4

[M+Na-2H]-

511.153366

211.8

[M]+

490.17815142

213.4

[M]-

490.17924858

213.4

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

Ibrutinib-sulfenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe