Ibrutininb metabolite m29 (C25H26N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N6O4/c1-2-21(34)27-14-19(20(33)12-13-32)31-25-22(24(26)28-15-29-25)23(30-31)16-8-10-18(11-9-16)35-17-6-4-3-5-7-17/h2-11,15,19-20,32-33H,1,12-14H2,(H,27,34)(H2,26,28,29)/t19-,20?/m0/s1

InChIKey

XDUJVOZYJRUMHE-XJDOXCRVSA-N

Compound name

N-[(2S)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxypentyl]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	210.5
[M+Na]+	497.190758	214.9
[M-H]-	473.194264	213.8
[M+NH4]+	492.235363	212.7
[M+K]+	513.164698	208.7
[M+H-H2O]+	457.198800	198.7
[M+HCOO]-	519.199741	225.4
[M+CH3COO]-	533.215391	237.8
[M+Na-2H]-	495.176206	211.2
[M]+	474.20099142	211.6
[M]-	474.20208858	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.208816

210.5

[M+Na]+

497.190758

214.9

[M-H]-

473.194264

213.8

[M+NH4]+

492.235363

212.7

[M+K]+

513.164698

208.7

[M+H-H2O]+

457.198800

198.7

[M+HCOO]-

519.199741

225.4

[M+CH3COO]-

533.215391

237.8

[M+Na-2H]-

495.176206

211.2

[M]+

474.20099142

211.6

[M]-

474.20208858

211.6

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

Ibrutininb metabolite m29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe