CID 72391

Anolignan a

Structural Information

Molecular Formula
C19H18O4
SMILES
C=C(CC1=CC2=C(C=C1)OCO2)C(=C)CC3=C(C=C(C=C3)O)O
InChI
InChI=1S/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2
InChIKey
HFSAUGRJONZEDN-UHFFFAOYSA-N
Compound name
4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

310.1205 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 173.6
[M+Na]+ 333.10972 180.1
[M-H]- 309.11322 179.9
[M+NH4]+ 328.15432 186.9
[M+K]+ 349.08366 177.1
[M+H-H2O]+ 293.11776 167.3
[M+HCOO]- 355.11870 189.6
[M+CH3COO]- 369.13435 202.5
[M+Na-2H]- 331.09517 174.6
[M]+ 310.11995 174.4
[M]- 310.12105 174.4
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