PubChemLite - Edecesertib (C22H22FN7O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C#N)NC1=CC(=NC=C1C(=O)NC[C@H](C(C)(C)O)F)C2=CC=C3N2N=CC(=C3)C#N

InChI

InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1

InChIKey

HORBHQPSWJRDSV-ZUOKHONESA-N

Compound name

4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-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]+	436.18920	206.2
[M+Na]+	458.17114	212.6
[M-H]-	434.17464	204.6
[M+NH4]+	453.21574	209.1
[M+K]+	474.14508	207.1
[M+H-H2O]+	418.17918	186.4
[M+HCOO]-	480.18012	211.6
[M+CH3COO]-	494.19577	247.9
[M+Na-2H]-	456.15659	203.2
[M]+	435.18137	196.8
[M]-	435.18247	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.18920

206.2

[M+Na]+

458.17114

212.6

[M-H]-

434.17464

204.6

[M+NH4]+

453.21574

209.1

[M+K]+

474.14508

207.1

[M+H-H2O]+

418.17918

186.4

[M+HCOO]-

480.18012

211.6

[M+CH3COO]-

494.19577

247.9

[M+Na-2H]-

456.15659

203.2

[M]+

435.18137

196.8

[M]-

435.18247

196.8

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

Edecesertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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