CID 5311243

Taprostene

Structural Information

Molecular Formula
C24H30O5
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

compound 2d structure
4
Annotation Hits

55
References

914
Patents

398.20932 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.