CID 169644

Diketocoriolin b

Structural Information

Molecular Formula
C23H32O6
SMILES
CCCCCCCC(=O)OC1C2C(CC1(C)C)C(=O)C34C2(C5(CO5)C(=O)C3O4)C
InChI
InChI=1S/C23H32O6/c1-5-6-7-8-9-10-14(24)28-18-15-13(11-20(18,2)3)16(25)23-19(29-23)17(26)22(12-27-22)21(15,23)4/h13,15,18-19H,5-12H2,1-4H3
InChIKey
WEFMOIXWHANDPP-UHFFFAOYSA-N
Compound name
(5,5,8-trimethyl-2,10-dioxospiro[12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-9,2'-oxirane]-6-yl) octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

404.21988 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22716 190.5
[M+Na]+ 427.20910 198.6
[M-H]- 403.21260 199.1
[M+NH4]+ 422.25370 202.4
[M+K]+ 443.18304 198.7
[M+H-H2O]+ 387.21714 192.8
[M+HCOO]- 449.21808 196.9
[M+CH3COO]- 463.23373 229.4
[M+Na-2H]- 425.19455 190.3
[M]+ 404.21933 203.7
[M]- 404.22043 203.7
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.