CID 53462696

8'-episesaminone

Structural Information

Molecular Formula
C20H18O7
SMILES
C1C(C(C(O1)C2=CC3=C(C=C2)OCO3)CO)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2
InChIKey
RZIWMSJDPYUACC-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-[5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

370.10526 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 178.8
[M+Na]+ 393.09448 189.7
[M+NH4]+ 388.13908 185.7
[M+K]+ 409.06842 192.6
[M-H]- 369.09798 188.6
[M+Na-2H]- 391.07993 179.2
[M]+ 370.10471 183.1
[M]- 370.10581 183.1
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