CID 460887

Phyllamyricin b

Structural Information

Molecular Formula
C22H20O6
SMILES
COCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C=O
InChI
InChI=1S/C22H20O6/c1-24-11-15-6-14-8-19(25-2)20(26-3)9-16(14)22(17(15)10-23)13-4-5-18-21(7-13)28-12-27-18/h4-10H,11-12H2,1-3H3
InChIKey
OAJXGLZYGJVAHO-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(methoxymethyl)naphthalene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

380.12598 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13326 188.6
[M+Na]+ 403.11520 198.4
[M-H]- 379.11870 199.3
[M+NH4]+ 398.15980 202.0
[M+K]+ 419.08914 197.3
[M+H-H2O]+ 363.12324 180.8
[M+HCOO]- 425.12418 208.2
[M+CH3COO]- 439.13983 221.0
[M+Na-2H]- 401.10065 192.0
[M]+ 380.12543 198.6
[M]- 380.12653 198.6
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