CID 131752806

Columbaridione

Structural Information

Molecular Formula
C20H24O5
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)C34CCCC(C3CC2OC4=O)(C)C)O
InChI
InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,21H,5-8H2,1-4H3
InChIKey
PCMDDYKLZIZJHI-UHFFFAOYSA-N
Compound name
6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.16238 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.169656 176.0
[M+Na]+ 367.151598 181.9
[M-H]- 343.155104 177.1
[M+NH4]+ 362.196203 196.1
[M+K]+ 383.125538 179.6
[M+H-H2O]+ 327.159640 168.6
[M+HCOO]- 389.160581 179.8
[M+CH3COO]- 403.176231 184.6
[M+Na-2H]- 365.137046 180.9
[M]+ 344.16183142 178.1
[M]- 344.16292858 178.1
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

patents stripe