PubChemLite - Schembl14129856 (C26H31FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)CC1=C(C(=O)C(=C2N1CCN(C2=O)CC3=CC=C(C=C3)F)O)C(=O)C(C)(C)C

InChI

InChI=1S/C26H31FN2O5/c1-25(2,3)18(30)13-17-19(23(33)26(4,5)6)21(31)22(32)20-24(34)28(11-12-29(17)20)14-15-7-9-16(27)10-8-15/h7-10,32H,11-14H2,1-6H3

InChIKey

NSNQYVSHYHISRU-UHFFFAOYSA-N

Compound name

6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

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]+	471.22898	213.5
[M+Na]+	493.21092	220.4
[M-H]-	469.21442	215.9
[M+NH4]+	488.25552	219.7
[M+K]+	509.18486	216.0
[M+H-H2O]+	453.21896	204.1
[M+HCOO]-	515.21990	221.5
[M+CH3COO]-	529.23555	239.4
[M+Na-2H]-	491.19637	211.5
[M]+	470.22115	215.5
[M]-	470.22225	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22898

213.5

[M+Na]+

493.21092

220.4

[M-H]-

469.21442

215.9

[M+NH4]+

488.25552

219.7

[M+K]+

509.18486

216.0

[M+H-H2O]+

453.21896

204.1

[M+HCOO]-

515.21990

221.5

[M+CH3COO]-

529.23555

239.4

[M+Na-2H]-

491.19637

211.5

[M]+

470.22115

215.5

[M]-

470.22225

215.5

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

Schembl14129856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe