CID 101890046

(4s,4as,6s,8as)-2-[(1r,2r,3r)-3-[(2r,5s)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one

Structural Information

Molecular Formula
C28H48O4
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)C2=C[C@@H]([C@H]3C[C@H](CC[C@@]3(C2=O)C)O)O
InChI
InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-20,22-25,29-31H,7-15H2,1-6H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-/m0/s1
InChIKey
AQDGFQVOOUYFIC-JIZBIFJASA-N
Compound name
(4S,4aS,6S,8aS)-2-[(1R,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.35526 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.36254 214.5
[M+Na]+ 471.34448 215.5
[M-H]- 447.34798 215.6
[M+NH4]+ 466.38908 228.6
[M+K]+ 487.31842 210.9
[M+H-H2O]+ 431.35252 210.3
[M+HCOO]- 493.35346 218.9
[M+CH3COO]- 507.36911 232.9
[M+Na-2H]- 469.32993 204.7
[M]+ 448.35471 210.3
[M]- 448.35581 210.3
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.