CID 5278552

(3r,4s,5r,6r)-2-[isopropyl(dimethyl)[?]yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C21H36O5
SMILES
C[C@@H]1CC[C@H]([C@H]2C13[C@@H]2[C@](CC3)(C)OC4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)O)C(C)C
InChI
InChI=1S/C21H36O5/c1-10(2)13-7-6-11(3)21-9-8-20(5,18(21)14(13)21)26-19-17(24)16(23)15(22)12(4)25-19/h10-19,22-24H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18+,19?,20-,21?/m1/s1
InChIKey
BKKOWVSRAGJQRQ-NXBCZTETSA-N
Compound name
(3R,4S,5R,6R)-2-[[(4R,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl]oxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.2563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 183.1
[M+Na]+ 391.24552 189.6
[M-H]- 367.24902 188.5
[M+NH4]+ 386.29012 195.5
[M+K]+ 407.21946 187.1
[M+H-H2O]+ 351.25356 180.4
[M+HCOO]- 413.25450 188.7
[M+CH3COO]- 427.27015 217.4
[M+Na-2H]- 389.23097 180.5
[M]+ 368.25575 184.4
[M]- 368.25685 184.4
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.