CID 11760310

Collinusin

Structural Information

Molecular Formula
C21H18O6
SMILES
COC1=C(C=C2C(=C1)CC3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)OC
InChI
InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3
InChIKey
TYNZRPOBMSNIAX-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

366.11035 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11763 181.1
[M+Na]+ 389.09957 190.7
[M-H]- 365.10307 193.2
[M+NH4]+ 384.14417 196.3
[M+K]+ 405.07351 190.3
[M+H-H2O]+ 349.10761 176.1
[M+HCOO]- 411.10855 197.7
[M+CH3COO]- 425.12420 193.4
[M+Na-2H]- 387.08502 183.3
[M]+ 366.10980 188.1
[M]- 366.11090 188.1
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

patents stripe