PubChemLite - Ecraprost (C28H48O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=C1CCCCCCC(=O)OCCCC)OC(=O)CCC)O)O

InChI

InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1

InChIKey

HITYEEHTEOQBAC-OSIGYOHNSA-N

Compound name

butyl 7-[(4R,5R)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate

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]+	481.35238	227.6
[M+Na]+	503.33432	227.3
[M-H]-	479.33782	225.6
[M+NH4]+	498.37892	225.2
[M+K]+	519.30826	222.8
[M+H-H2O]+	463.34236	220.1
[M+HCOO]-	525.34330	232.0
[M+CH3COO]-	539.35895	236.8
[M+Na-2H]-	501.31977	216.8
[M]+	480.34455	235.4
[M]-	480.34565	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.35238

227.6

[M+Na]+

503.33432

227.3

[M-H]-

479.33782

225.6

[M+NH4]+

498.37892

225.2

[M+K]+

519.30826

222.8

[M+H-H2O]+

463.34236

220.1

[M+HCOO]-

525.34330

232.0

[M+CH3COO]-

539.35895

236.8

[M+Na-2H]-

501.31977

216.8

[M]+

480.34455

235.4

[M]-

480.34565

235.4

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

Ecraprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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