CID 86580072

(3r,4s,5s,6r)-2-[(1s,2s,4as,5r,8s,8as)-5,8-dihydroxy-2-isopropyl-4a,8-dimethyl-decalin-1-yl]oxy-6-ethyl-tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C22H40O7
SMILES
CC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@H]2[C@@H](CC[C@]3([C@@H]2[C@@](CC[C@H]3O)(C)O)C)C(C)C)O)O)O
InChI
InChI=1S/C22H40O7/c1-6-13-15(24)16(25)17(26)20(28-13)29-18-12(11(2)3)7-9-21(4)14(23)8-10-22(5,27)19(18)21/h11-20,23-27H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17+,18-,19+,20?,21+,22-/m0/s1
InChIKey
HTYGGPDJPQVCEP-QVJBFGIBSA-N
Compound name
(3R,4S,5S,6R)-2-[[(1S,2S,4aS,5R,8S,8aS)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-ethyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.2774 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.28468 201.3
[M+Na]+ 439.26662 203.9
[M-H]- 415.27012 201.2
[M+NH4]+ 434.31122 212.5
[M+K]+ 455.24056 202.7
[M+H-H2O]+ 399.27466 196.8
[M+HCOO]- 461.27560 202.3
[M+CH3COO]- 475.29125 221.8
[M+Na-2H]- 437.25207 196.8
[M]+ 416.27685 196.4
[M]- 416.27795 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.