PubChemLite - Pacritinib (C28H32N4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCOC2=C3COC/C=C/COCC4=CC(=CC=C4)C5=NC(=NC=C5)NC(=C3)C=C2

InChI

InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+

InChIKey

HWXVIOGONBBTBY-ONEGZZNKSA-N

Compound name

(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

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]+	473.25472	201.9
[M+Na]+	495.23666	204.6
[M-H]-	471.24016	200.1
[M+NH4]+	490.28126	203.0
[M+K]+	511.21060	201.3
[M+H-H2O]+	455.24470	193.4
[M+HCOO]-	517.24564	205.3
[M+CH3COO]-	531.26129	205.3
[M+Na-2H]-	493.22211	204.5
[M]+	472.24689	197.0
[M]-	472.24799	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25472

201.9

[M+Na]+

495.23666

204.6

[M-H]-

471.24016

200.1

[M+NH4]+

490.28126

203.0

[M+K]+

511.21060

201.3

[M+H-H2O]+

455.24470

193.4

[M+HCOO]-

517.24564

205.3

[M+CH3COO]-

531.26129

205.3

[M+Na-2H]-

493.22211

204.5

[M]+

472.24689

197.0

[M]-

472.24799

197.0

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

Pacritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe