Prostaglandin g3 (C20H30O6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)OO

InChI

InChI=1S/C20H30O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h3-4,6-7,12-13,15-19,23H,2,5,8-11,14H2,1H3,(H,21,22)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChIKey

LRRNKTJTXRCNJX-SAMSIYEGSA-N

Compound name

(Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]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]+	367.211496	194.5
[M+Na]+	389.193438	196.8
[M-H]-	365.196944	194.0
[M+NH4]+	384.238043	207.8
[M+K]+	405.167378	194.1
[M+H-H2O]+	349.201480	190.1
[M+HCOO]-	411.202421	206.9
[M+CH3COO]-	425.218071	211.0
[M+Na-2H]-	387.178886	191.1
[M]+	366.20367142	198.7
[M]-	366.20476858	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.211496

194.5

[M+Na]+

389.193438

196.8

[M-H]-

365.196944

194.0

[M+NH4]+

384.238043

207.8

[M+K]+

405.167378

194.1

[M+H-H2O]+

349.201480

190.1

[M+HCOO]-

411.202421

206.9

[M+CH3COO]-

425.218071

211.0

[M+Na-2H]-

387.178886

191.1

[M]+

366.20367142

198.7

[M]-

366.20476858

198.7

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

Prostaglandin g3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe