Prostaglandin f3alpha (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChIKey

SAKGBZWJAIABSY-SAMSIYEGSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]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]+	353.232256	190.8
[M+Na]+	375.214198	192.7
[M-H]-	351.217704	187.1
[M+NH4]+	370.258803	202.9
[M+K]+	391.188138	186.7
[M+H-H2O]+	335.222240	185.1
[M+HCOO]-	397.223181	203.1
[M+CH3COO]-	411.238831	205.8
[M+Na-2H]-	373.199646	183.0
[M]+	352.22443142	188.9
[M]-	352.22552858	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.232256

190.8

[M+Na]+

375.214198

192.7

[M-H]-

351.217704

187.1

[M+NH4]+

370.258803

202.9

[M+K]+

391.188138

186.7

[M+H-H2O]+

335.222240

185.1

[M+HCOO]-

397.223181

203.1

[M+CH3COO]-

411.238831

205.8

[M+Na-2H]-

373.199646

183.0

[M]+

352.22443142

188.9

[M]-

352.22552858

188.9

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

Prostaglandin f3alpha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe