PubChemLite - Ac1mmz8n (C20H32O6)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O)O

InChI

InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/t14-,15+,16-,17-,19-/m1/s1

InChIKey

WTJYDBMHYPQFNJ-FSNPWBFUSA-N

Compound name

7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-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]+	369.22716	192.8
[M+Na]+	391.20910	195.6
[M+NH4]+	386.25370	194.2
[M+K]+	407.18304	194.9
[M-H]-	367.21260	187.5
[M+Na-2H]-	389.19455	187.6
[M]+	368.21933	190.7
[M]-	368.22043	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

192.8

[M+Na]+

391.20910

195.6

[M+NH4]+

386.25370

194.2

[M+K]+

407.18304

194.9

[M-H]-

367.21260

187.5

[M+Na-2H]-

389.19455

187.6

[M]+

368.21933

190.7

[M]-

368.22043

190.7

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

Ac1mmz8n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe