PubChemLite - Etavopivat (C22H23N3O6S)

Structural Information

Molecular Formula

SMILES

C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)[C@H](CO)C5=CC=CC=C5

InChI

InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1

InChIKey

KZFFYEPYCVDOGE-LJQANCHMSA-N

Compound name

(2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-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]+	458.13805	201.5
[M+Na]+	480.11999	206.7
[M-H]-	456.12349	209.1
[M+NH4]+	475.16459	208.0
[M+K]+	496.09393	205.6
[M+H-H2O]+	440.12803	195.1
[M+HCOO]-	502.12897	206.6
[M+CH3COO]-	516.14462	208.9
[M+Na-2H]-	478.10544	200.4
[M]+	457.13022	203.9
[M]-	457.13132	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.13805

201.5

[M+Na]+

480.11999

206.7

[M-H]-

456.12349

209.1

[M+NH4]+

475.16459

208.0

[M+K]+

496.09393

205.6

[M+H-H2O]+

440.12803

195.1

[M+HCOO]-

502.12897

206.6

[M+CH3COO]-

516.14462

208.9

[M+Na-2H]-

478.10544

200.4

[M]+

457.13022

203.9

[M]-

457.13132

203.9

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

Etavopivat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe