PubChemLite - Mb-28767 (C22H30O5)

Structural Information

Molecular Formula

SMILES

C1CC(=O)[C@@H]([C@H]1/C=C/[C@H](COC2=CC=CC=C2)O)CCCCCCC(=O)O

InChI

InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1

InChIKey

NZGFSDWJUZOAAX-KAVAACISSA-N

Compound name

7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic 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]+	375.21660	193.8
[M+Na]+	397.19854	195.5
[M-H]-	373.20204	195.9
[M+NH4]+	392.24314	205.5
[M+K]+	413.17248	190.8
[M+H-H2O]+	357.20658	186.1
[M+HCOO]-	419.20752	209.8
[M+CH3COO]-	433.22317	212.8
[M+Na-2H]-	395.18399	188.8
[M]+	374.20877	194.3
[M]-	374.20987	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

193.8

[M+Na]+

397.19854

195.5

[M-H]-

373.20204

195.9

[M+NH4]+

392.24314

205.5

[M+K]+

413.17248

190.8

[M+H-H2O]+

357.20658

186.1

[M+HCOO]-

419.20752

209.8

[M+CH3COO]-

433.22317

212.8

[M+Na-2H]-

395.18399

188.8

[M]+

374.20877

194.3

[M]-

374.20987

194.3

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

Mb-28767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe