CID 171119635

Clavurol d

Structural Information

Molecular Formula
C20H32O2
SMILES
C/C/1=C\CCC(=C)CC[C@@]2(CC/C(=C(\C)/CO)/[C@H]2[C@@H](C1)O)C
InChI
InChI=1S/C20H32O2/c1-14-6-5-7-15(2)12-18(22)19-17(16(3)13-21)9-11-20(19,4)10-8-14/h7,18-19,21-22H,1,5-6,8-13H2,2-4H3/b15-7+,17-16-/t18-,19+,20-/m1/s1
InChIKey
XKEWESAQXLOVQU-NJODACCNSA-N
Compound name
(1Z,3aR,9E,12R,12aS)-1-(1-hydroxypropan-2-ylidene)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 176.2
[M+Na]+ 327.22945 180.4
[M-H]- 303.23295 174.8
[M+NH4]+ 322.27405 192.5
[M+K]+ 343.20339 175.9
[M+H-H2O]+ 287.23749 175.2
[M+HCOO]- 349.23843 187.8
[M+CH3COO]- 363.25408 197.9
[M+Na-2H]- 325.21490 171.5
[M]+ 304.23968 167.0
[M]- 304.24078 167.0
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.