Soxataltinib (C29H30N8O2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C1)C2=CN3C(=C(C=N3)C#N)C(=C2)C4=CN=C(C=C4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC)O

InChI

InChI=1S/C29H30N8O2/c1-29(38)17-35(18-29)22-8-25(28-21(9-30)12-33-37(28)16-22)20-4-5-26(31-11-20)34-14-23-7-24(15-34)36(23)13-19-3-6-27(39-2)32-10-19/h3-6,8,10-12,16,23-24,38H,7,13-15,17-18H2,1-2H3

InChIKey

MVQAYSXDCGCOIE-UHFFFAOYSA-N

Compound name

6-(3-hydroxy-3-methylazetidin-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

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]+	523.256426	217.8
[M+Na]+	545.238368	223.2
[M-H]-	521.241874	215.8
[M+NH4]+	540.282973	210.4
[M+K]+	561.212308	219.7
[M+H-H2O]+	505.246410	190.3
[M+HCOO]-	567.247351	216.1
[M+CH3COO]-	581.263001	218.1
[M+Na-2H]-	543.223816	217.1
[M]+	522.24860142	229.0
[M]-	522.24969858	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.256426

217.8

[M+Na]+

545.238368

223.2

[M-H]-

521.241874

215.8

[M+NH4]+

540.282973

210.4

[M+K]+

561.212308

219.7

[M+H-H2O]+

505.246410

190.3

[M+HCOO]-

567.247351

216.1

[M+CH3COO]-

581.263001

218.1

[M+Na-2H]-

543.223816

217.1

[M]+

522.24860142

229.0

[M]-

522.24969858

229.0

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

Soxataltinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe