CID 4466064

40918-93-2

Structural Information

Molecular Formula
C21H18O7
SMILES
COC(=O)C1C(C(CC1=O)C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H18O7/c1-24-21(23)20-14(22)8-13(11-2-4-15-17(6-11)27-9-25-15)19(20)12-3-5-16-18(7-12)28-10-26-16/h2-7,13,19-20H,8-10H2,1H3
InChIKey
LGIWOAOMGYWGOB-UHFFFAOYSA-N
Compound name
methyl 2,3-bis(1,3-benzodioxol-5-yl)-5-oxocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.10526 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11254 183.8
[M+Na]+ 405.09448 191.2
[M-H]- 381.09798 198.5
[M+NH4]+ 400.13908 197.1
[M+K]+ 421.06842 192.9
[M+H-H2O]+ 365.10252 181.5
[M+HCOO]- 427.10346 199.9
[M+CH3COO]- 441.11911 195.7
[M+Na-2H]- 403.07993 182.3
[M]+ 382.10471 189.5
[M]- 382.10581 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.