Ns00116695 (C26H34FNO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H34FNO6/c1-15(2)25-21(10-9-19(30)11-20(31)12-23(32)33)24(17-5-7-18(27)8-6-17)22(14-34-4)26(28-25)16(3)13-29/h5-10,15-16,19-20,29-31H,11-14H2,1-4H3,(H,32,33)/b10-9+

InChIKey

RLSAPOCPFJPPQD-MDZDMXLPSA-N

Compound name

(E)-7-[4-(4-fluorophenyl)-6-(1-hydroxypropan-2-yl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-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]+	476.244306	215.4
[M+Na]+	498.226248	217.8
[M-H]-	474.229754	213.4
[M+NH4]+	493.270853	219.0
[M+K]+	514.200188	213.7
[M+H-H2O]+	458.234290	205.8
[M+HCOO]-	520.235231	223.8
[M+CH3COO]-	534.250881	234.7
[M+Na-2H]-	496.211696	206.0
[M]+	475.23648142	216.8
[M]-	475.23757858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.244306

215.4

[M+Na]+

498.226248

217.8

[M-H]-

474.229754

213.4

[M+NH4]+

493.270853

219.0

[M+K]+

514.200188

213.7

[M+H-H2O]+

458.234290

205.8

[M+HCOO]-

520.235231

223.8

[M+CH3COO]-

534.250881

234.7

[M+Na-2H]-

496.211696

206.0

[M]+

475.23648142

216.8

[M]-

475.23757858

216.8

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

Ns00116695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe