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 186.5
[M+Na]+ 395.14652 193.8
[M-H]- 371.15002 196.2
[M+NH4]+ 390.19112 198.7
[M+K]+ 411.12046 191.9
[M+H-H2O]+ 355.15456 178.6
[M+HCOO]- 417.15550 206.6
[M+CH3COO]- 431.17115 216.1
[M+Na-2H]- 393.13197 185.3
[M]+ 372.15675 192.4
[M]- 372.15785 192.4
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.