Methylthioibrutinib (C26H28N6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N6O2S/c1-35-15-13-22(33)31-14-5-6-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-9-11-21(12-10-18)34-20-7-3-2-4-8-20/h2-4,7-12,17,19H,5-6,13-16H2,1H3,(H2,27,28,29)/t19-/m1/s1

InChIKey

YOUVTWAXGRCNKD-LJQANCHMSA-N

Compound name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-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]+	489.206706	215.9
[M+Na]+	511.188648	222.8
[M-H]-	487.192154	222.5
[M+NH4]+	506.233253	218.7
[M+K]+	527.162588	214.1
[M+H-H2O]+	471.196690	203.5
[M+HCOO]-	533.197631	225.1
[M+CH3COO]-	547.213281	221.8
[M+Na-2H]-	509.174096	214.2
[M]+	488.19888142	217.0
[M]-	488.19997858	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.206706

215.9

[M+Na]+

511.188648

222.8

[M-H]-

487.192154

222.5

[M+NH4]+

506.233253

218.7

[M+K]+

527.162588

214.1

[M+H-H2O]+

471.196690

203.5

[M+HCOO]-

533.197631

225.1

[M+CH3COO]-

547.213281

221.8

[M+Na-2H]-

509.174096

214.2

[M]+

488.19888142

217.0

[M]-

488.19997858

217.0

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

Methylthioibrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe