PubChemLite - As-0141 (C21H22F3N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(OC(=C1O)/C=C/2\C=NC3=C2C=CC=N3)NN4CCN(CC4)CC(F)(F)F

InChI

InChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,27,30H,2,6-9,12H2,1H3/b13-10+

InChIKey

HFBNZZVVRMLDJO-JLHYYAGUSA-N

Compound name

ethyl 4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]amino]furan-3-carboxylate

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]+	466.16966	207.3
[M+Na]+	488.15160	213.4
[M-H]-	464.15510	208.9
[M+NH4]+	483.19620	212.2
[M+K]+	504.12554	208.5
[M+H-H2O]+	448.15964	195.1
[M+HCOO]-	510.16058	216.2
[M+CH3COO]-	524.17623	231.4
[M+Na-2H]-	486.13705	204.1
[M]+	465.16183	204.5
[M]-	465.16293	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.16966

207.3

[M+Na]+

488.15160

213.4

[M-H]-

464.15510

208.9

[M+NH4]+

483.19620

212.2

[M+K]+

504.12554

208.5

[M+H-H2O]+

448.15964

195.1

[M+HCOO]-

510.16058

216.2

[M+CH3COO]-

524.17623

231.4

[M+Na-2H]-

486.13705

204.1

[M]+

465.16183

204.5

[M]-

465.16293

204.5

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

As-0141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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