PubChemLite - Ns00117052 (C25H32FNO5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(C(=N1)C(C)C)CO)C2=CC=C(C=C2)F)/C=C/C(CC(CC(=O)O)O)O

InChI

InChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+

InChIKey

KUWDGQVSBKGOIJ-MDZDMXLPSA-N

Compound name

(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic 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]+	446.23372	208.4
[M+Na]+	468.21566	211.6
[M-H]-	444.21916	206.7
[M+NH4]+	463.26026	213.4
[M+K]+	484.18960	206.8
[M+H-H2O]+	428.22370	199.3
[M+HCOO]-	490.22464	217.0
[M+CH3COO]-	504.24029	229.7
[M+Na-2H]-	466.20111	199.3
[M]+	445.22589	208.1
[M]-	445.22699	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23372

208.4

[M+Na]+

468.21566

211.6

[M-H]-

444.21916

206.7

[M+NH4]+

463.26026

213.4

[M+K]+

484.18960

206.8

[M+H-H2O]+

428.22370

199.3

[M+HCOO]-

490.22464

217.0

[M+CH3COO]-

504.24029

229.7

[M+Na-2H]-

466.20111

199.3

[M]+

445.22589

208.1

[M]-

445.22699

208.1

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

Ns00117052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe