CID 10267038

(3ar,4r,5r,6as)-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Structural Information

Molecular Formula
C18H24O4
SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CC[C@H](CCC3=CC=CC=C3)O)O
InChI
InChI=1S/C18H24O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-17,19-20H,6-11H2/t13-,14+,15+,16+,17-/m0/s1
InChIKey
CQVHXVLSHMRWEC-UTSKFRMZSA-N
Compound name
(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

304.16745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 173.4
[M+Na]+ 327.15667 177.9
[M-H]- 303.16017 178.4
[M+NH4]+ 322.20127 190.1
[M+K]+ 343.13061 174.8
[M+H-H2O]+ 287.16471 168.2
[M+HCOO]- 349.16565 189.4
[M+CH3COO]- 363.18130 199.7
[M+Na-2H]- 325.14212 171.3
[M]+ 304.16690 172.5
[M]- 304.16800 172.5
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

patents stripe