Ibrutinib metabolite m17 (C25H26N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N6O4/c1-2-21(34)27-14-17(4-3-13-32)31-25-22(24(26)28-15-29-25)23(30-31)16-5-9-19(10-6-16)35-20-11-7-18(33)8-12-20/h2,5-12,15,17,32-33H,1,3-4,13-14H2,(H,27,34)(H2,26,28,29)/t17-/m1/s1

InChIKey

XFSXASIJZSCNTJ-QGZVFWFLSA-N

Compound name

N-[(2R)-2-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]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]+	475.208816	212.3
[M+Na]+	497.190758	218.0
[M-H]-	473.194264	215.8
[M+NH4]+	492.235363	214.9
[M+K]+	513.164698	211.0
[M+H-H2O]+	457.198800	200.5
[M+HCOO]-	519.199741	228.1
[M+CH3COO]-	533.215391	238.2
[M+Na-2H]-	495.176206	213.1
[M]+	474.20099142	214.4
[M]-	474.20208858	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.208816

212.3

[M+Na]+

497.190758

218.0

[M-H]-

473.194264

215.8

[M+NH4]+

492.235363

214.9

[M+K]+

513.164698

211.0

[M+H-H2O]+

457.198800

200.5

[M+HCOO]-

519.199741

228.1

[M+CH3COO]-

533.215391

238.2

[M+Na-2H]-

495.176206

213.1

[M]+

474.20099142

214.4

[M]-

474.20208858

214.4

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

Ibrutinib metabolite m17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe