PubChemLite - 18-acetoxy-pgf2alpha-11-acetate (C24H38O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H38O8/c1-4-19(31-16(2)25)13-11-18(27)12-14-21-20(9-7-5-6-8-10-24(29)30)22(28)15-23(21)32-17(3)26/h5,7,12,14,18-23,27-28H,4,6,8-11,13,15H2,1-3H3,(H,29,30)/b7-5-,14-12+/t18-,19?,20+,21+,22-,23+/m0/s1

InChIKey

RPLPBOQMXRLFMI-WWHNEAPVSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]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]+	455.26396	212.3
[M+Na]+	477.24590	212.0
[M-H]-	453.24940	209.4
[M+NH4]+	472.29050	216.6
[M+K]+	493.21984	209.3
[M+H-H2O]+	437.25394	206.1
[M+HCOO]-	499.25488	217.4
[M+CH3COO]-	513.27053	227.6
[M+Na-2H]-	475.23135	200.6
[M]+	454.25613	215.5
[M]-	454.25723	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.26396

212.3

[M+Na]+

477.24590

212.0

[M-H]-

453.24940

209.4

[M+NH4]+

472.29050

216.6

[M+K]+

493.21984

209.3

[M+H-H2O]+

437.25394

206.1

[M+HCOO]-

499.25488

217.4

[M+CH3COO]-

513.27053

227.6

[M+Na-2H]-

475.23135

200.6

[M]+

454.25613

215.5

[M]-

454.25723

215.5

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

18-acetoxy-pgf2alpha-11-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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