PubChemLite - Schembl2894842 (C20H22FN3O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CCSC)N1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC=C(C=C3)F)O

InChI

InChI=1S/C20H22FN3O6S/c1-30-19(28)14(7-10-31-2)24-18(27)16(25)15-17(26)22(8-9-23(15)20(24)29)11-12-3-5-13(21)6-4-12/h3-6,14,25H,7-11H2,1-2H3

InChIKey

RKESOOXHBCVHJL-UHFFFAOYSA-N

Compound name

methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanylbutanoate

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]+	452.12862	201.7
[M+Na]+	474.11056	209.7
[M-H]-	450.11406	202.7
[M+NH4]+	469.15516	207.3
[M+K]+	490.08450	204.4
[M+H-H2O]+	434.11860	191.4
[M+HCOO]-	496.11954	208.9
[M+CH3COO]-	510.13519	230.1
[M+Na-2H]-	472.09601	198.6
[M]+	451.12079	206.9
[M]-	451.12189	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12862

201.7

[M+Na]+

474.11056

209.7

[M-H]-

450.11406

202.7

[M+NH4]+

469.15516

207.3

[M+K]+

490.08450

204.4

[M+H-H2O]+

434.11860

191.4

[M+HCOO]-

496.11954

208.9

[M+CH3COO]-

510.13519

230.1

[M+Na-2H]-

472.09601

198.6

[M]+

451.12079

206.9

[M]-

451.12189

206.9

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

Schembl2894842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe