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]+ 419.133646 182.5
[M+Na]+ 441.115588 193.2
[M-H]- 417.119094 197.2
[M+NH4]+ 436.160193 196.5
[M+K]+ 457.089528 197.8
[M+H-H2O]+ 401.123630 178.6
[M+HCOO]- 463.124571 193.7
[M+CH3COO]- 477.140221 225.8
[M+Na-2H]- 439.101036 188.7
[M]+ 418.12582142 188.7
[M]- 418.12691858 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.