CID 171120987

Pileadimenthenol a

Structural Information

Molecular Formula
C20H34O4
SMILES
CC1=C[C@@H]([C@H](C[C@@H]1OO[C@]2(C=C[C@H](C[C@@H]2O)C(C)C)C)C(C)C)O
InChI
InChI=1S/C20H34O4/c1-12(2)15-7-8-20(6,19(22)10-15)24-23-18-11-16(13(3)4)17(21)9-14(18)5/h7-9,12-13,15-19,21-22H,10-11H2,1-6H3/t15-,16-,17+,18+,19+,20+/m1/s1
InChIKey
MSBLNXQXZOOSNW-MILMJNAHSA-N
Compound name
(1S,2S,5R)-2-[(1S,4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]peroxy-2-methyl-5-propan-2-ylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.2457 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25298 182.9
[M+Na]+ 361.23492 186.7
[M-H]- 337.23842 186.1
[M+NH4]+ 356.27952 197.6
[M+K]+ 377.20886 184.7
[M+H-H2O]+ 321.24296 177.0
[M+HCOO]- 383.24390 195.1
[M+CH3COO]- 397.25955 212.1
[M+Na-2H]- 359.22037 178.7
[M]+ 338.24515 181.7
[M]- 338.24625 181.7
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.