PubChemLite - Limaprost (C22H36O5)

Structural Information

Molecular Formula

SMILES

CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)O

InChI

InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1

InChIKey

OJZYRQPMEIEQFC-UAWLTFRCSA-N

Compound name

(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-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]+	381.26358	198.5
[M+Na]+	403.24552	202.0
[M+NH4]+	398.29012	200.5
[M+K]+	419.21946	199.9
[M-H]-	379.24902	194.2
[M+Na-2H]-	401.23097	193.9
[M]+	380.25575	196.8
[M]-	380.25685	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

198.5

[M+Na]+

403.24552

202.0

[M+NH4]+

398.29012

200.5

[M+K]+

419.21946

199.9

[M-H]-

379.24902

194.2

[M+Na-2H]-

401.23097

193.9

[M]+

380.25575

196.8

[M]-

380.25685

196.8

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

Limaprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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