PubChemLite - Prostaglandin i3 (C20H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h3-4,8,10-11,14,16-19,21-22H,2,5-7,9,12-13H2,1H3,(H,23,24)/b4-3-,11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

InChIKey

NCYSTSFUYSFMEO-OBLTVXDOSA-N

Compound name

(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[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]+	351.21660	191.2
[M+Na]+	373.19854	193.7
[M-H]-	349.20204	190.5
[M+NH4]+	368.24314	205.4
[M+K]+	389.17248	188.9
[M+H-H2O]+	333.20658	186.7
[M+HCOO]-	395.20752	203.1
[M+CH3COO]-	409.22317	206.4
[M+Na-2H]-	371.18399	184.8
[M]+	350.20877	189.9
[M]-	350.20987	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

191.2

[M+Na]+

373.19854

193.7

[M-H]-

349.20204

190.5

[M+NH4]+

368.24314

205.4

[M+K]+

389.17248

188.9

[M+H-H2O]+

333.20658

186.7

[M+HCOO]-

395.20752

203.1

[M+CH3COO]-

409.22317

206.4

[M+Na-2H]-

371.18399

184.8

[M]+

350.20877

189.9

[M]-

350.20987

189.9

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

Prostaglandin i3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe