CID 11406596

4-demethyltraxillagenin

Structural Information

Molecular Formula
C21H24O7
SMILES
COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)6-14-11-28-21(24)15(14)7-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m0/s1
InChIKey
XMLWGUKRPGLJGA-LSDHHAIUSA-N
Compound name
(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

388.1522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.159476 189.1
[M+Na]+ 411.141418 196.5
[M-H]- 387.144924 197.8
[M+NH4]+ 406.186023 200.1
[M+K]+ 427.115358 194.7
[M+H-H2O]+ 371.149460 181.4
[M+HCOO]- 433.150401 207.8
[M+CH3COO]- 447.166051 217.6
[M+Na-2H]- 409.126866 187.1
[M]+ 388.15165142 195.1
[M]- 388.15274858 195.1
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

No patent data available for this compound.