CID 3076262

Brn 4772183

Structural Information

Molecular Formula
C21H22O9
SMILES
CC1=CC(C2(CC13C(=O)OC(OC3=O)(C)C)C(=O)OC(OC2=O)(C)C)C4=CC=CO4
InChI
InChI=1S/C21H22O9/c1-11-9-12(13-7-6-8-26-13)21(16(24)29-19(4,5)30-17(21)25)10-20(11)14(22)27-18(2,3)28-15(20)23/h6-9,12H,10H2,1-5H3
InChIKey
CUJSIVFTQXSBPP-UHFFFAOYSA-N
Compound name
16-(furan-2-yl)-3,3,11,11,14-pentamethyl-2,4,10,12-tetraoxadispiro[5.1.58.36]hexadec-14-ene-1,5,9,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.12637 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 182.5
[M+Na]+ 441.11559 193.2
[M-H]- 417.11909 197.2
[M+NH4]+ 436.16019 196.5
[M+K]+ 457.08953 197.8
[M+H-H2O]+ 401.12363 178.6
[M+HCOO]- 463.12457 193.7
[M+CH3COO]- 477.14022 225.8
[M+Na-2H]- 439.10104 188.7
[M]+ 418.12582 188.7
[M]- 418.12692 188.7
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.