PubChemLite - Schembl4743869 (C22H25FN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1=O)C(=C3N2CC(N(C3=O)CC4=CC=C(C=C4)F)CC(=O)N(C)C)O

InChI

InChI=1S/C22H25FN4O4/c1-24(2)17(28)10-15-12-27-16-8-9-25(3)21(30)18(16)20(29)19(27)22(31)26(15)11-13-4-6-14(23)7-5-13/h4-7,15,29H,8-12H2,1-3H3

InChIKey

XSCJVOQAKKXYCI-UHFFFAOYSA-N

Compound name

2-[11-[(4-fluorophenyl)methyl]-8-hydroxy-5-methyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-12-yl]-N,N-dimethylacetamide

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]+	429.19325	204.0
[M+Na]+	451.17519	211.3
[M-H]-	427.17869	207.3
[M+NH4]+	446.21979	213.5
[M+K]+	467.14913	206.3
[M+H-H2O]+	411.18323	193.6
[M+HCOO]-	473.18417	214.9
[M+CH3COO]-	487.19982	235.8
[M+Na-2H]-	449.16064	199.6
[M]+	428.18542	203.7
[M]-	428.18652	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.19325

204.0

[M+Na]+

451.17519

211.3

[M-H]-

427.17869

207.3

[M+NH4]+

446.21979

213.5

[M+K]+

467.14913

206.3

[M+H-H2O]+

411.18323

193.6

[M+HCOO]-

473.18417

214.9

[M+CH3COO]-

487.19982

235.8

[M+Na-2H]-

449.16064

199.6

[M]+

428.18542

203.7

[M]-

428.18652

203.7

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

Schembl4743869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe