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
(7R,11S)-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]+ 359.112536 175.0
[M+Na]+ 381.094478 184.8
[M-H]- 357.097984 190.5
[M+NH4]+ 376.139083 190.1
[M+K]+ 397.068418 186.5
[M+H-H2O]+ 341.102520 171.1
[M+HCOO]- 403.103461 192.7
[M+CH3COO]- 417.119111 188.2
[M+Na-2H]- 379.079926 178.1
[M]+ 358.10471142 179.5
[M]- 358.10580858 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.