PubChemLite - Dbjpehdoquthdy-lvyhidahsa-n (C20H32F2O5)

Structural Information

Molecular Formula

SMILES

CCCCC([C@@H](CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O)(F)F

InChI

InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-16,18,23,25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4-/t14-,15-,16+,18-/m1/s1

InChIKey

DBJPEHDOQUTHDY-LVYHIDAHSA-N

Compound name

(Z)-7-[(1R,2R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-oxocyclopentyl]hept-5-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]+	391.22905	195.2
[M+Na]+	413.21099	197.6
[M-H]-	389.21449	190.3
[M+NH4]+	408.25559	206.4
[M+K]+	429.18493	192.7
[M+H-H2O]+	373.21903	188.2
[M+HCOO]-	435.21997	205.2
[M+CH3COO]-	449.23562	215.7
[M+Na-2H]-	411.19644	188.2
[M]+	390.22122	193.3
[M]-	390.22232	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.22905

195.2

[M+Na]+

413.21099

197.6

[M-H]-

389.21449

190.3

[M+NH4]+

408.25559

206.4

[M+K]+

429.18493

192.7

[M+H-H2O]+

373.21903

188.2

[M+HCOO]-

435.21997

205.2

[M+CH3COO]-

449.23562

215.7

[M+Na-2H]-

411.19644

188.2

[M]+

390.22122

193.3

[M]-

390.22232

193.3

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

Dbjpehdoquthdy-lvyhidahsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe