CID 171119637

Clavurol f

Structural Information

Molecular Formula
C20H34O3
SMILES
C/C/1=C\CCC(=C)CC[C@@]2(CC[C@@]([C@H]2[C@@H](C1)O)(C(C)(C)O)O)C
InChI
InChI=1S/C20H34O3/c1-14-7-6-8-15(2)13-16(21)17-19(5,10-9-14)11-12-20(17,23)18(3,4)22/h8,16-17,21-23H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,19-,20-/m1/s1
InChIKey
DIVHJQBQFDNNGP-DMWGLHFQSA-N
Compound name
(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2508 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 179.4
[M+Na]+ 345.24002 184.5
[M-H]- 321.24352 177.1
[M+NH4]+ 340.28462 196.5
[M+K]+ 361.21396 180.6
[M+H-H2O]+ 305.24806 180.1
[M+HCOO]- 367.24900 188.9
[M+CH3COO]- 381.26465 198.4
[M+Na-2H]- 343.22547 178.4
[M]+ 322.25025 171.4
[M]- 322.25135 171.4
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.