CID 4485133

8-acetoxypinoresinol

Structural Information

Molecular Formula
C22H24O8
SMILES
CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC
InChI
InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3
InChIKey
NATDFORNCKZPCI-UHFFFAOYSA-N
Compound name
[3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

73
Patents

416.14713 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15441 193.2
[M+Na]+ 439.13635 200.1
[M-H]- 415.13985 203.5
[M+NH4]+ 434.18095 206.0
[M+K]+ 455.11029 200.3
[M+H-H2O]+ 399.14439 188.1
[M+HCOO]- 461.14533 208.8
[M+CH3COO]- 475.16098 220.1
[M+Na-2H]- 437.12180 192.2
[M]+ 416.14658 199.3
[M]- 416.14768 199.3
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