PubChemLite - 7-oxoprostaglandin i2 (C20H30O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C(=O)/C(=C/CCCC(=O)O)/O2)O)O

InChI

InChI=1S/C20H30O6/c1-2-3-4-7-13(21)10-11-14-15(22)12-17-19(14)20(25)16(26-17)8-5-6-9-18(23)24/h8,10-11,13-15,17,19,21-22H,2-7,9,12H2,1H3,(H,23,24)/b11-10+,16-8-/t13-,14-,15+,17-,19+/m0/s1

InChIKey

ZHIHHYNLWRXTTN-GJUFTPBXSA-N

Compound name

(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic 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]+	367.21150	192.3
[M+Na]+	389.19344	195.4
[M-H]-	365.19694	191.9
[M+NH4]+	384.23804	206.0
[M+K]+	405.16738	191.3
[M+H-H2O]+	349.20148	188.1
[M+HCOO]-	411.20242	204.3
[M+CH3COO]-	425.21807	210.7
[M+Na-2H]-	387.17889	185.7
[M]+	366.20367	193.0
[M]-	366.20477	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.21150

192.3

[M+Na]+

389.19344

195.4

[M-H]-

365.19694

191.9

[M+NH4]+

384.23804

206.0

[M+K]+

405.16738

191.3

[M+H-H2O]+

349.20148

188.1

[M+HCOO]-

411.20242

204.3

[M+CH3COO]-

425.21807

210.7

[M+Na-2H]-

387.17889

185.7

[M]+

366.20367

193.0

[M]-

366.20477

193.0

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

7-oxoprostaglandin i2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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