PubChemLite - S-777469 (C23H27FN2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=C(C(=O)N1CC2=CC=C(C=C2)F)C(=O)NC3(CCCCC3)C(=O)O)C

InChI

InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)

InChIKey

JIYXOJFSPOFZPY-UHFFFAOYSA-N

Compound name

1-[[6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

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]+	415.20278	198.7
[M+Na]+	437.18472	203.7
[M-H]-	413.18822	203.9
[M+NH4]+	432.22932	208.2
[M+K]+	453.15866	198.8
[M+H-H2O]+	397.19276	188.1
[M+HCOO]-	459.19370	213.3
[M+CH3COO]-	473.20935	226.8
[M+Na-2H]-	435.17017	196.6
[M]+	414.19495	195.5
[M]-	414.19605	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.20278

198.7

[M+Na]+

437.18472

203.7

[M-H]-

413.18822

203.9

[M+NH4]+

432.22932

208.2

[M+K]+

453.15866

198.8

[M+H-H2O]+

397.19276

188.1

[M+HCOO]-

459.19370

213.3

[M+CH3COO]-

473.20935

226.8

[M+Na-2H]-

435.17017

196.6

[M]+

414.19495

195.5

[M]-

414.19605

195.5

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

S-777469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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