CID 3321512

(+)-paulownin

Structural Information

Molecular Formula
C20H18O7
SMILES
C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2
InChIKey
CAQZFLPWHBKTTR-UHFFFAOYSA-N
Compound name
3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

370.10526 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 172.5
[M+Na]+ 393.09448 180.7
[M-H]- 369.09798 187.8
[M+NH4]+ 388.13908 187.4
[M+K]+ 409.06842 183.8
[M+H-H2O]+ 353.10252 174.6
[M+HCOO]- 415.10346 185.3
[M+CH3COO]- 429.11911 185.0
[M+Na-2H]- 391.07993 173.0
[M]+ 370.10471 178.1
[M]- 370.10581 178.1
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