PubChemLite - Taprostene (C24H30O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/C4=CC(=CC=C4)C(=O)O)/O3)O)O

InChI

InChI=1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1

InChIKey

ZLJOKYGJNOQXDP-OZUBPDBUSA-N

Compound name

3-[(Z)-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic 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]+	399.21660	198.1
[M+Na]+	421.19854	198.7
[M-H]-	397.20204	203.7
[M+NH4]+	416.24314	209.5
[M+K]+	437.17248	193.9
[M+H-H2O]+	381.20658	192.3
[M+HCOO]-	443.20752	207.0
[M+CH3COO]-	457.22317	214.6
[M+Na-2H]-	419.18399	190.1
[M]+	398.20877	190.4
[M]-	398.20987	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

198.1

[M+Na]+

421.19854

198.7

[M-H]-

397.20204

203.7

[M+NH4]+

416.24314

209.5

[M+K]+

437.17248

193.9

[M+H-H2O]+

381.20658

192.3

[M+HCOO]-

443.20752

207.0

[M+CH3COO]-

457.22317

214.6

[M+Na-2H]-

419.18399

190.1

[M]+

398.20877

190.4

[M]-

398.20987

190.4

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

Taprostene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe