CID 101577343

(3r,4s)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-tetrahydrofuran-2-one

Structural Information

Molecular Formula
C22H22O8
SMILES
C[C@@H]1[C@@H](COC1=O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5
InChI
InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1
InChIKey
UYKJDDXZIMXQNB-BXUZGUMPSA-N
Compound name
(3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13147 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 192.9
[M+Na]+ 437.12069 200.3
[M-H]- 413.12419 208.2
[M+NH4]+ 432.16529 203.7
[M+K]+ 453.09463 203.8
[M+H-H2O]+ 397.12873 191.4
[M+HCOO]- 459.12967 207.4
[M+CH3COO]- 473.14532 204.4
[M+Na-2H]- 435.10614 190.9
[M]+ 414.13092 202.0
[M]- 414.13202 202.0
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.