PubChemLite - Tert-butyl 4-[{7-[(z)-amino(hydroxyimino)methyl]-4-fluoro-1h-indol-3-yl}(oxo)acetyl]piperazine-1-carboxylate- (C20H24FN5O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)/C(=N/O)/N

InChI

InChI=1S/C20H24FN5O5/c1-20(2,3)31-19(29)26-8-6-25(7-9-26)18(28)16(27)12-10-23-15-11(17(22)24-30)4-5-13(21)14(12)15/h4-5,10,23,30H,6-9H2,1-3H3,(H2,22,24)

InChIKey

MGAFEMCEBVWMNR-UHFFFAOYSA-N

Compound name

tert-butyl 4-[2-[4-fluoro-7-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-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]+	434.18343	199.8
[M+Na]+	456.16537	203.9
[M-H]-	432.16887	200.7
[M+NH4]+	451.20997	206.3
[M+K]+	472.13931	201.0
[M+H-H2O]+	416.17341	190.5
[M+HCOO]-	478.17435	210.8
[M+CH3COO]-	492.19000	230.0
[M+Na-2H]-	454.15082	197.5
[M]+	433.17560	196.7
[M]-	433.17670	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.18343

199.8

[M+Na]+

456.16537

203.9

[M-H]-

432.16887

200.7

[M+NH4]+

451.20997

206.3

[M+K]+

472.13931

201.0

[M+H-H2O]+

416.17341

190.5

[M+HCOO]-

478.17435

210.8

[M+CH3COO]-

492.19000

230.0

[M+Na-2H]-

454.15082

197.5

[M]+

433.17560

196.7

[M]-

433.17670

196.7

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

Tert-butyl 4-[{7-[(z)-amino(hydroxyimino)methyl]-4-fluoro-1h-indol-3-yl}(oxo)acetyl]piperazine-1-carboxylate-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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