PubChemLite - Schembl2895533 (C22H26FN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26FN3O6/c1-21(2,3)32-19(30)22(4,5)26-18(29)16(27)15-17(28)24(10-11-25(15)20(26)31)12-13-6-8-14(23)9-7-13/h6-9,27H,10-12H2,1-5H3

InChIKey

ORUKJBBOTLYOTJ-UHFFFAOYSA-N

Compound name

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

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]+	448.18785	207.1
[M+Na]+	470.16979	215.7
[M-H]-	446.17329	208.7
[M+NH4]+	465.21439	212.7
[M+K]+	486.14373	211.7
[M+H-H2O]+	430.17783	197.0
[M+HCOO]-	492.17877	216.1
[M+CH3COO]-	506.19442	232.0
[M+Na-2H]-	468.15524	208.1
[M]+	447.18002	210.0
[M]-	447.18112	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18785

207.1

[M+Na]+

470.16979

215.7

[M-H]-

446.17329

208.7

[M+NH4]+

465.21439

212.7

[M+K]+

486.14373

211.7

[M+H-H2O]+

430.17783

197.0

[M+HCOO]-

492.17877

216.1

[M+CH3COO]-

506.19442

232.0

[M+Na-2H]-

468.15524

208.1

[M]+

447.18002

210.0

[M]-

447.18112

210.0

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

Schembl2895533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe