PubChemLite - 5,6-dihydroxyprostaglandin f1a (C20H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1

InChIKey

SAAOVBGAFHJPIF-NYNACFBQSA-N

Compound name

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic 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]+	389.25338	198.0
[M+Na]+	411.23532	197.3
[M-H]-	387.23882	191.4
[M+NH4]+	406.27992	206.7
[M+K]+	427.20926	193.7
[M+H-H2O]+	371.24336	192.3
[M+HCOO]-	433.24430	205.1
[M+CH3COO]-	447.25995	210.7
[M+Na-2H]-	409.22077	187.3
[M]+	388.24555	195.5
[M]-	388.24665	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.25338

198.0

[M+Na]+

411.23532

197.3

[M-H]-

387.23882

191.4

[M+NH4]+

406.27992

206.7

[M+K]+

427.20926

193.7

[M+H-H2O]+

371.24336

192.3

[M+HCOO]-

433.24430

205.1

[M+CH3COO]-

447.25995

210.7

[M+Na-2H]-

409.22077

187.3

[M]+

388.24555

195.5

[M]-

388.24665

195.5

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

5,6-dihydroxyprostaglandin f1a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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