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]+ 405.227156 190.5
[M+Na]+ 427.209098 198.6
[M-H]- 403.212604 199.1
[M+NH4]+ 422.253703 202.4
[M+K]+ 443.183038 198.7
[M+H-H2O]+ 387.217140 192.8
[M+HCOO]- 449.218081 196.9
[M+CH3COO]- 463.233731 229.4
[M+Na-2H]- 425.194546 190.3
[M]+ 404.21933142 203.7
[M]- 404.22042858 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.