PubChemLite - Chembl1232189 (C22H20FN3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=C1C=CC(=C2)F)C3=C(C(=O)NC3=O)C4=CC(=CC=C4)NC[C@@H](CO)O

InChI

InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1

InChIKey

RPGZQOOZHIEPJW-HNNXBMFYSA-N

Compound name

3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione

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]+	410.15108	194.4
[M+Na]+	432.13302	203.1
[M-H]-	408.13652	199.5
[M+NH4]+	427.17762	204.9
[M+K]+	448.10696	196.1
[M+H-H2O]+	392.14106	185.6
[M+HCOO]-	454.14200	211.5
[M+CH3COO]-	468.15765	222.2
[M+Na-2H]-	430.11847	191.3
[M]+	409.14325	194.7
[M]-	409.14435	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.15108

194.4

[M+Na]+

432.13302

203.1

[M-H]-

408.13652

199.5

[M+NH4]+

427.17762

204.9

[M+K]+

448.10696

196.1

[M+H-H2O]+

392.14106

185.6

[M+HCOO]-

454.14200

211.5

[M+CH3COO]-

468.15765

222.2

[M+Na-2H]-

430.11847

191.3

[M]+

409.14325

194.7

[M]-

409.14435

194.7

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

Chembl1232189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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