CID 4485343

Mls000863615

Structural Information

Molecular Formula
C20H22O6
SMILES
C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO
InChI
InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2
InChIKey
JKCVMTYNARDGET-UHFFFAOYSA-N
Compound name
2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

12
Patents

358.14163 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 183.3
[M+Na]+ 381.13085 187.8
[M-H]- 357.13435 191.1
[M+NH4]+ 376.17545 194.2
[M+K]+ 397.10479 188.8
[M+H-H2O]+ 341.13889 178.7
[M+HCOO]- 403.13983 195.9
[M+CH3COO]- 417.15548 193.0
[M+Na-2H]- 379.11630 184.8
[M]+ 358.14108 187.7
[M]- 358.14218 187.7
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