PubChemLite - Isocarbacyclin (C21H34O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O)O

InChI

InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1

InChIKey

JANVYOZZTKSZGN-WCAFQOMDSA-N

Compound name

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]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]+	351.25298	193.4
[M+Na]+	373.23492	195.7
[M-H]-	349.23842	192.2
[M+NH4]+	368.27952	209.0
[M+K]+	389.20886	190.4
[M+H-H2O]+	333.24296	188.3
[M+HCOO]-	395.24390	206.7
[M+CH3COO]-	409.25955	209.3
[M+Na-2H]-	371.22037	186.2
[M]+	350.24515	193.4
[M]-	350.24625	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.25298

193.4

[M+Na]+

373.23492

195.7

[M-H]-

349.23842

192.2

[M+NH4]+

368.27952

209.0

[M+K]+

389.20886

190.4

[M+H-H2O]+

333.24296

188.3

[M+HCOO]-

395.24390

206.7

[M+CH3COO]-

409.25955

209.3

[M+Na-2H]-

371.22037

186.2

[M]+

350.24515

193.4

[M]-

350.24625

193.4

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

Isocarbacyclin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe