CID 44575537

Clusin

Structural Information

Molecular Formula
C22H26O7
SMILES
COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3
InChIKey
SOCNBZCAGNYAED-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

402.16785 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 192.9
[M+Na]+ 425.15707 204.6
[M+NH4]+ 420.20167 199.2
[M+K]+ 441.13101 203.8
[M-H]- 401.16057 200.7
[M+Na-2H]- 423.14252 195.0
[M]+ 402.16730 196.7
[M]- 402.16840 196.7
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