PubChemLite - Zanubrutinib (C27H29N5O3)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1

InChIKey

RNOAOAWBMHREKO-QFIPXVFZSA-N

Compound name

(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	472.23433	215.1
[M+Na]+	494.21627	226.2
[M+NH4]+	489.26087	219.3
[M+K]+	510.19021	221.8
[M-H]-	470.21977	219.7
[M+Na-2H]-	492.20172	220.2
[M]+	471.22650	217.5
[M]-	471.22760	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.23433

215.1

[M+Na]+

494.21627

226.2

[M+NH4]+

489.26087

219.3

[M+K]+

510.19021

221.8

[M-H]-

470.21977

219.7

[M+Na-2H]-

492.20172

220.2

[M]+

471.22650

217.5

[M]-

471.22760

217.5

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

Zanubrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe