PubChemLite - 15-deoxy-delta12,14-prostaglandin d2 (C20H30O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C=C/1\[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O

InChI

InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1

InChIKey

QUGBPWLPAUHDTI-PLGLXCLHSA-N

Compound name

(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]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]+	335.22170	185.4
[M+Na]+	357.20364	189.0
[M-H]-	333.20714	184.6
[M+NH4]+	352.24824	199.8
[M+K]+	373.17758	182.8
[M+H-H2O]+	317.21168	179.5
[M+HCOO]-	379.21262	201.8
[M+CH3COO]-	393.22827	206.6
[M+Na-2H]-	355.18909	179.8
[M]+	334.21387	185.9
[M]-	334.21497	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

185.4

[M+Na]+

357.20364

189.0

[M-H]-

333.20714

184.6

[M+NH4]+

352.24824

199.8

[M+K]+

373.17758

182.8

[M+H-H2O]+

317.21168

179.5

[M+HCOO]-

379.21262

201.8

[M+CH3COO]-

393.22827

206.6

[M+Na-2H]-

355.18909

179.8

[M]+

334.21387

185.9

[M]-

334.21497

185.9

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

15-deoxy-delta12,14-prostaglandin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe