CID 54688400

(6s)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula
C21H27FO4
SMILES
CC(C)OC1=C(C=C(C=C1)CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3)F
InChI
InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1
InChIKey
AKNIHFDXRAOPAI-NRFANRHFSA-N
Compound name
(2S)-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

362.18933 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19661 186.6
[M+Na]+ 385.17855 191.4
[M-H]- 361.18205 193.7
[M+NH4]+ 380.22315 200.7
[M+K]+ 401.15249 188.5
[M+H-H2O]+ 345.18659 178.6
[M+HCOO]- 407.18753 201.5
[M+CH3COO]- 421.20318 212.9
[M+Na-2H]- 383.16400 184.1
[M]+ 362.18878 184.7
[M]- 362.18988 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe