CID 64981

Arctigenin

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

324
References

2036
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

literature stripe

Patent stripe

patents stripe