CID 42608269

(-)-reiswigin a

Structural Information

Molecular Formula
C20H32O2
SMILES
CC1=CC(=O)[C@@]2(CC[C@H]([C@@H]2CC1)[C@@H](C)C(=O)CCC(C)C)C
InChI
InChI=1S/C20H32O2/c1-13(2)6-9-18(21)15(4)16-10-11-20(5)17(16)8-7-14(3)12-19(20)22/h12-13,15-17H,6-11H2,1-5H3/t15-,16+,17+,20-/m1/s1
InChIKey
HMQKHBRCNQTKFX-NHAYFPRASA-N
Compound name
(1R,3aR,8aS)-3a,6-dimethyl-1-[(2R)-6-methyl-3-oxoheptan-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 171.7
[M+Na]+ 327.22945 174.6
[M-H]- 303.23295 176.3
[M+NH4]+ 322.27405 190.4
[M+K]+ 343.20339 174.7
[M+H-H2O]+ 287.23749 167.7
[M+HCOO]- 349.23843 186.1
[M+CH3COO]- 363.25408 210.8
[M+Na-2H]- 325.21490 167.9
[M]+ 304.23968 168.5
[M]- 304.24078 168.5
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.