PubChemLite - Schembl2208226 (C25H25FN4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1COCC4=CC=CC=C4

InChI

InChI=1S/C25H25FN4O5/c1-16(31)29-11-12-30-23(20(29)15-35-14-18-5-3-2-4-6-18)28-21(22(32)25(30)34)24(33)27-13-17-7-9-19(26)10-8-17/h2-10,20,32H,11-15H2,1H3,(H,27,33)

InChIKey

KLZVTCQGXJXLRZ-UHFFFAOYSA-N

Compound name

8-acetyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

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]+	481.18818	215.3
[M+Na]+	503.17012	220.7
[M-H]-	479.17362	218.9
[M+NH4]+	498.21472	217.9
[M+K]+	519.14406	214.7
[M+H-H2O]+	463.17816	201.6
[M+HCOO]-	525.17910	227.3
[M+CH3COO]-	539.19475	239.2
[M+Na-2H]-	501.15557	214.7
[M]+	480.18035	215.0
[M]-	480.18145	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.18818

215.3

[M+Na]+

503.17012

220.7

[M-H]-

479.17362

218.9

[M+NH4]+

498.21472

217.9

[M+K]+

519.14406

214.7

[M+H-H2O]+

463.17816

201.6

[M+HCOO]-

525.17910

227.3

[M+CH3COO]-

539.19475

239.2

[M+Na-2H]-

501.15557

214.7

[M]+

480.18035

215.0

[M]-

480.18145

215.0

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

Schembl2208226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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