Ibrutinib metabolite m20 (C25H24N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24N6O5/c1-2-20(33)27-13-18(19(32)12-21(34)35)31-25-22(24(26)28-14-29-25)23(30-31)15-8-10-17(11-9-15)36-16-6-4-3-5-7-16/h2-11,14,18-19,32H,1,12-13H2,(H,27,33)(H,34,35)(H2,26,28,29)/t18-,19?/m0/s1

InChIKey

OWLMEJMGINMLBG-OYKVQYDMSA-N

Compound name

(4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxy-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]+	489.188096	211.5
[M+Na]+	511.170038	215.5
[M-H]-	487.173544	215.0
[M+NH4]+	506.214643	212.8
[M+K]+	527.143978	210.3
[M+H-H2O]+	471.178080	200.0
[M+HCOO]-	533.179021	225.8
[M+CH3COO]-	547.194671	240.5
[M+Na-2H]-	509.155486	211.5
[M]+	488.18027142	212.8
[M]-	488.18136858	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.188096

211.5

[M+Na]+

511.170038

215.5

[M-H]-

487.173544

215.0

[M+NH4]+

506.214643

212.8

[M+K]+

527.143978

210.3

[M+H-H2O]+

471.178080

200.0

[M+HCOO]-

533.179021

225.8

[M+CH3COO]-

547.194671

240.5

[M+Na-2H]-

509.155486

211.5

[M]+

488.18027142

212.8

[M]-

488.18136858

212.8

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

Ibrutinib metabolite m20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe