Ibrutinib metabolite pci-45773 (m35) (C25H24N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24N6O3/c1-2-21(33)30-13-3-4-17(14-30)31-25-22(24(26)27-15-28-25)23(29-31)16-5-9-19(10-6-16)34-20-11-7-18(32)8-12-20/h2,5-12,15,17,32H,1,3-4,13-14H2,(H2,26,27,28)/t17-/m1/s1

InChIKey

HJAGSCLKIGHKCE-QGZVFWFLSA-N

Compound name

1-[(3R)-3-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-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]+	457.198256	211.3
[M+Na]+	479.180198	218.2
[M-H]-	455.183704	217.3
[M+NH4]+	474.224803	213.7
[M+K]+	495.154138	209.7
[M+H-H2O]+	439.188240	197.8
[M+HCOO]-	501.189181	223.6
[M+CH3COO]-	515.204831	217.2
[M+Na-2H]-	477.165646	210.5
[M]+	456.19043142	208.9
[M]-	456.19152858	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.198256

211.3

[M+Na]+

479.180198

218.2

[M-H]-

455.183704

217.3

[M+NH4]+

474.224803

213.7

[M+K]+

495.154138

209.7

[M+H-H2O]+

439.188240

197.8

[M+HCOO]-

501.189181

223.6

[M+CH3COO]-

515.204831

217.2

[M+Na-2H]-

477.165646

210.5

[M]+

456.19043142

208.9

[M]-

456.19152858

208.9

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

Ibrutinib metabolite pci-45773 (m35)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe