CID 11164637

Buplerol

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC)OC
InChI
InChI=1S/C21H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-15(12-27-21(16)23)8-13-4-6-17(22)19(10-13)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
InChIKey
NWFYESYCEQICQP-JKSUJKDBSA-N
Compound name
(3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

372.1573 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 188.0
[M+Na]+ 395.14652 200.7
[M+NH4]+ 390.19112 194.0
[M+K]+ 411.12046 196.6
[M-H]- 371.15002 193.3
[M+Na-2H]- 393.13197 193.0
[M]+ 372.15675 191.2
[M]- 372.15785 191.2
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