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]+	381.263576	198.9
[M+Na]+	403.245518	200.2
[M-H]-	379.249024	196.3
[M+NH4]+	398.290123	210.5
[M+K]+	419.219458	195.0
[M+H-H2O]+	363.253560	193.0
[M+HCOO]-	425.254501	211.1
[M+CH3COO]-	439.270151	215.5
[M+Na-2H]-	401.230966	189.5
[M]+	380.25575142	199.1
[M]-	380.25684858	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.263576

198.9

[M+Na]+

403.245518

200.2

[M-H]-

379.249024

196.3

[M+NH4]+

398.290123

210.5

[M+K]+

419.219458

195.0

[M+H-H2O]+

363.253560

193.0

[M+HCOO]-

425.254501

211.1

[M+CH3COO]-

439.270151

215.5

[M+Na-2H]-

401.230966

189.5

[M]+

380.25575142

199.1

[M]-

380.25684858

199.1

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

Patent stripe