CID 14137606

3',4'-dimethoxy-3',4'-desmethylenecubebin

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=C(C=C(C=C1)CC2COC(C2CC3=CC4=C(C=C3)OCO4)O)OC
InChI
InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
InChIKey
VHLUROMCVXTWNM-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1573 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.164576 186.2
[M+Na]+ 395.146518 192.9
[M-H]- 371.150024 197.8
[M+NH4]+ 390.191123 198.3
[M+K]+ 411.120458 193.0
[M+H-H2O]+ 355.154560 180.7
[M+HCOO]- 417.155501 203.3
[M+CH3COO]- 431.171151 197.3
[M+Na-2H]- 393.131966 186.1
[M]+ 372.15675142 191.9
[M]- 372.15784858 191.9
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

No patent data available for this compound.