PubChemLite - Schembl2892030 (C21H27FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN(C)OC)CC3=CC=C(C=C3)F)O

InChI

InChI=1S/C21H27FN4O5/c1-13(2)25-20(29)18(27)17-19(28)24(11-14-5-7-15(22)8-6-14)12-16(26(17)21(25)30)9-10-23(3)31-4/h5-8,13,16,27H,9-12H2,1-4H3

InChIKey

PKFROWMXTOGPQE-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-[2-[methoxy(methyl)amino]ethyl]-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	435.20381	203.8
[M+Na]+	457.18575	212.2
[M-H]-	433.18925	206.6
[M+NH4]+	452.23035	210.4
[M+K]+	473.15969	208.2
[M+H-H2O]+	417.19379	192.2
[M+HCOO]-	479.19473	217.5
[M+CH3COO]-	493.21038	237.5
[M+Na-2H]-	455.17120	201.7
[M]+	434.19598	207.8
[M]-	434.19708	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20381

203.8

[M+Na]+

457.18575

212.2

[M-H]-

433.18925

206.6

[M+NH4]+

452.23035

210.4

[M+K]+

473.15969

208.2

[M+H-H2O]+

417.19379

192.2

[M+HCOO]-

479.19473

217.5

[M+CH3COO]-

493.21038

237.5

[M+Na-2H]-

455.17120

201.7

[M]+

434.19598

207.8

[M]-

434.19708

207.8

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

Schembl2892030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe