Ibrutinib metabolite pci-48303 (m26) (C33H37N9O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H37N9O8S/c34-23(32(47)48)12-13-25(43)39-24(31(46)36-15-26(44)45)17-51-33(49)41-14-4-5-20(16-41)42-30-27(29(35)37-18-38-30)28(40-42)19-8-10-22(11-9-19)50-21-6-2-1-3-7-21/h1-3,6-11,18,20,23-24H,4-5,12-17,34H2,(H,36,46)(H,39,43)(H,44,45)(H,47,48)(H2,35,37,38)/t20-,23?,24?/m1/s1

InChIKey

ASUMRVHMQDYPRM-QUVATAORSA-N

Compound name

2-amino-5-[[3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	720.255876	247.7
[M+Na]+	742.237818	252.9
[M-H]-	718.241324	243.4
[M+NH4]+	737.282423	249.6
[M+K]+	758.211758	243.7
[M+H-H2O]+	702.245860	225.7
[M+HCOO]-	764.246801	250.7
[M+CH3COO]-	778.262451	254.0
[M+Na-2H]-	740.223266	261.1
[M]+	719.24805142	283.0
[M]-	719.24914858	283.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.255876

247.7

[M+Na]+

742.237818

252.9

[M-H]-

718.241324

243.4

[M+NH4]+

737.282423

249.6

[M+K]+

758.211758

243.7

[M+H-H2O]+

702.245860

225.7

[M+HCOO]-

764.246801

250.7

[M+CH3COO]-

778.262451

254.0

[M+Na-2H]-

740.223266

261.1

[M]+

719.24805142

283.0

[M]-

719.24914858

283.0

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

Ibrutinib metabolite pci-48303 (m26)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe