PubChemLite - 11-deoxy-11-methylene-15-keto-pgd2 (C21H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,18-20,23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t18-,19+,20-/m0/s1

InChIKey

SAAKCJFTIGHOEX-WQXLGBCHSA-N

Compound name

(Z)-7-[(1R,2R,5S)-5-hydroxy-3-methylidene-2-[(E)-3-oxooct-1-enyl]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]+	349.23735	189.9
[M+Na]+	371.21929	192.7
[M-H]-	347.22279	188.9
[M+NH4]+	366.26389	203.6
[M+K]+	387.19323	186.8
[M+H-H2O]+	331.22733	184.0
[M+HCOO]-	393.22827	204.9
[M+CH3COO]-	407.24392	211.1
[M+Na-2H]-	369.20474	182.5
[M]+	348.22952	190.1
[M]-	348.23062	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

189.9

[M+Na]+

371.21929

192.7

[M-H]-

347.22279

188.9

[M+NH4]+

366.26389

203.6

[M+K]+

387.19323

186.8

[M+H-H2O]+

331.22733

184.0

[M+HCOO]-

393.22827

204.9

[M+CH3COO]-

407.24392

211.1

[M+Na-2H]-

369.20474

182.5

[M]+

348.22952

190.1

[M]-

348.23062

190.1

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

11-deoxy-11-methylene-15-keto-pgd2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe