Ibrutininb metabolite m7 (m17-sulfate) (C25H26N6O7S)

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)OS(=O)(=O)O)N

InChI

InChI=1S/C25H26N6O7S/c1-2-21(33)27-14-17(4-3-13-32)31-25-22(24(26)28-15-29-25)23(30-31)16-5-7-18(8-6-16)37-19-9-11-20(12-10-19)38-39(34,35)36/h2,5-12,15,17,32H,1,3-4,13-14H2,(H,27,33)(H2,26,28,29)(H,34,35,36)/t17-/m1/s1

InChIKey

RZWNKFREFWWNNG-QGZVFWFLSA-N

Compound name

[4-[4-[4-amino-1-[(2R)-5-hydroxy-1-(prop-2-enoylamino)pentan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl] hydrogen sulfate

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]+	555.165676	224.6
[M+Na]+	577.147618	229.7
[M-H]-	553.151124	228.2
[M+NH4]+	572.192223	224.1
[M+K]+	593.121558	224.4
[M+H-H2O]+	537.155660	214.6
[M+HCOO]-	599.156601	234.9
[M+CH3COO]-	613.172251	247.8
[M+Na-2H]-	575.133066	226.9
[M]+	554.15785142	230.9
[M]-	554.15894858	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.165676

224.6

[M+Na]+

577.147618

229.7

[M-H]-

553.151124

228.2

[M+NH4]+

572.192223

224.1

[M+K]+

593.121558

224.4

[M+H-H2O]+

537.155660

214.6

[M+HCOO]-

599.156601

234.9

[M+CH3COO]-

613.172251

247.8

[M+Na-2H]-

575.133066

226.9

[M]+

554.15785142

230.9

[M]-

554.15894858

230.9

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

Ibrutininb metabolite m7 (m17-sulfate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe