CID 16728079

Chembl427703

Structural Information

Molecular Formula
C19H18O7
SMILES
CC1(OC(=O)C2([C@H](CC(=O)C[C@H]2C3=CC=CO3)C4=CC=CO4)C(=O)O1)C
InChI
InChI=1S/C19H18O7/c1-18(2)25-16(21)19(17(22)26-18)12(14-5-3-7-23-14)9-11(20)10-13(19)15-6-4-8-24-15/h3-8,12-13H,9-10H2,1-2H3/t12-,13+
InChIKey
DMMSKMHDDUWAIT-BETUJISGSA-N
Compound name
(7S,11R)-7,11-bis(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.10526 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11254 175.0
[M+Na]+ 381.09448 184.8
[M-H]- 357.09798 190.5
[M+NH4]+ 376.13908 190.1
[M+K]+ 397.06842 186.5
[M+H-H2O]+ 341.10252 171.1
[M+HCOO]- 403.10346 192.7
[M+CH3COO]- 417.11911 188.2
[M+Na-2H]- 379.07993 178.1
[M]+ 358.10471 179.5
[M]- 358.10581 179.5
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.