PubChemLite - Carbacyclin (C21H34O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\CCCC(=O)O)/C2)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/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1

InChIKey

XZFRIPGNUQRGPI-WLPVIMDJSA-N

Compound name

(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-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]+	351.25298	194.0
[M+Na]+	373.23492	195.7
[M-H]-	349.23842	192.4
[M+NH4]+	368.27952	209.5
[M+K]+	389.20886	189.9
[M+H-H2O]+	333.24296	189.1
[M+HCOO]-	395.24390	206.0
[M+CH3COO]-	409.25955	208.3
[M+Na-2H]-	371.22037	185.9
[M]+	350.24515	191.7
[M]-	350.24625	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.25298

194.0

[M+Na]+

373.23492

195.7

[M-H]-

349.23842

192.4

[M+NH4]+

368.27952

209.5

[M+K]+

389.20886

189.9

[M+H-H2O]+

333.24296

189.1

[M+HCOO]-

395.24390

206.0

[M+CH3COO]-

409.25955

208.3

[M+Na-2H]-

371.22037

185.9

[M]+

350.24515

191.7

[M]-

350.24625

191.7

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

Carbacyclin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe