PubChemLite - Gsk-945237 (C24H26FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NCC2=CC3=C(N=N2)OCCO3)C[C@@H]4CN5C(=O)C=CC6=C5C4=C(C=C6)F

InChI

InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1

InChIKey

SRICOHRDRMZREQ-MRXNPFEDSA-N

Compound name

(3R)-3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-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]+	452.20925	207.5
[M+Na]+	474.19119	213.2
[M-H]-	450.19469	212.4
[M+NH4]+	469.23579	211.8
[M+K]+	490.16513	207.7
[M+H-H2O]+	434.19923	193.0
[M+HCOO]-	496.20017	213.8
[M+CH3COO]-	510.21582	213.1
[M+Na-2H]-	472.17664	207.9
[M]+	451.20142	204.7
[M]-	451.20252	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.20925

207.5

[M+Na]+

474.19119

213.2

[M-H]-

450.19469

212.4

[M+NH4]+

469.23579

211.8

[M+K]+

490.16513

207.7

[M+H-H2O]+

434.19923

193.0

[M+HCOO]-

496.20017

213.8

[M+CH3COO]-

510.21582

213.1

[M+Na-2H]-

472.17664

207.9

[M]+

451.20142

204.7

[M]-

451.20252

204.7

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

Gsk-945237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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