CID 73880583

(6beta,7alpha,12beta,13beta)-7-hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide

Structural Information

Molecular Formula
C23H28O5
SMILES
CC1=CC(=O)C2(C1C3=C(C2=O)C45CCCC(C4C(C3O)OC5=O)(C)C)C(C)C
InChI
InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3
InChIKey
IEPYKUBVROCHOQ-UHFFFAOYSA-N
Compound name
10-hydroxy-7,13,13-trimethyl-4-propan-2-yl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.19366 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20094 187.2
[M+Na]+ 407.18288 197.1
[M-H]- 383.18638 194.2
[M+NH4]+ 402.22748 212.4
[M+K]+ 423.15682 191.9
[M+H-H2O]+ 367.19092 185.8
[M+HCOO]- 429.19186 197.6
[M+CH3COO]- 443.20751 198.1
[M+Na-2H]- 405.16833 184.6
[M]+ 384.19311 189.5
[M]- 384.19421 189.5
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.