PubChemLite - Ataprost (C21H32O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/CCCC(=O)O)/C3)O)O

InChI

InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1

InChIKey

DKLGLHQHLFISGJ-YLBFUXKPSA-N

Compound name

(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-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]+	349.23735	193.4
[M+Na]+	371.21929	194.1
[M-H]-	347.22279	195.3
[M+NH4]+	366.26389	210.2
[M+K]+	387.19323	188.7
[M+H-H2O]+	331.22733	189.0
[M+HCOO]-	393.22827	204.8
[M+CH3COO]-	407.24392	205.5
[M+Na-2H]-	369.20474	183.4
[M]+	348.22952	186.8
[M]-	348.23062	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

193.4

[M+Na]+

371.21929

194.1

[M-H]-

347.22279

195.3

[M+NH4]+

366.26389

210.2

[M+K]+

387.19323

188.7

[M+H-H2O]+

331.22733

189.0

[M+HCOO]-

393.22827

204.8

[M+CH3COO]-

407.24392

205.5

[M+Na-2H]-

369.20474

183.4

[M]+

348.22952

186.8

[M]-

348.23062

186.8

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

Ataprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe