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

57
Patents

304.16745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 173.4
[M+Na]+ 327.156668 177.9
[M-H]- 303.160174 178.4
[M+NH4]+ 322.201273 190.1
[M+K]+ 343.130608 174.8
[M+H-H2O]+ 287.164710 168.2
[M+HCOO]- 349.165651 189.4
[M+CH3COO]- 363.181301 199.7
[M+Na-2H]- 325.142116 171.3
[M]+ 304.16690142 172.5
[M]- 304.16799858 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