CID 461031

Cyanthiwigin a

Structural Information

Molecular Formula
C20H30O
SMILES
CC1=CC[C@@]2(CC[C@]3([C@@H]([C@H]2CC1)C(=CC3=O)C(C)C)C)C
InChI
InChI=1S/C20H30O/c1-13(2)15-12-17(21)20(5)11-10-19(4)9-8-14(3)6-7-16(19)18(15)20/h8,12-13,16,18H,6-7,9-11H2,1-5H3/t16-,18-,19-,20-/m1/s1
InChIKey
UBFCZYCSGVNSQM-VBSBHUPXSA-N
Compound name
(3aS,5aS,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.22968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.23696 168.6
[M+Na]+ 309.21890 174.4
[M-H]- 285.22240 174.6
[M+NH4]+ 304.26350 191.2
[M+K]+ 325.19284 171.7
[M+H-H2O]+ 269.22694 164.5
[M+HCOO]- 331.22788 182.9
[M+CH3COO]- 345.24353 206.9
[M+Na-2H]- 307.20435 168.6
[M]+ 286.22913 163.8
[M]- 286.23023 163.8
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.