CID 171119636

Clavurol e

Structural Information

Molecular Formula
C20H32O
SMILES
C/C/1=C\CCC(=C)CC[C@@]2(CC=C([C@H]2[C@@H](C1)O)C(C)C)C
InChI
InChI=1S/C20H32O/c1-14(2)17-10-12-20(5)11-9-15(3)7-6-8-16(4)13-18(21)19(17)20/h8,10,14,18-19,21H,3,6-7,9,11-13H2,1-2,4-5H3/b16-8+/t18-,19+,20-/m1/s1
InChIKey
BMHQJVYZVPFGDX-NDNTUKDLSA-N
Compound name
(3aR,9E,12R,12aS)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.24533 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.25261 171.0
[M+Na]+ 311.23455 176.4
[M-H]- 287.23805 171.5
[M+NH4]+ 306.27915 188.9
[M+K]+ 327.20849 172.6
[M+H-H2O]+ 271.24259 169.7
[M+HCOO]- 333.24353 185.3
[M+CH3COO]- 347.25918 199.3
[M+Na-2H]- 309.22000 167.6
[M]+ 288.24478 164.4
[M]- 288.24588 164.4
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.