CID 46937157

(3s,5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

Structural Information

Molecular Formula
C15H21NO6
SMILES
CC1=CC=C(C=C1)[C@@H]2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2
InChI
InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKey
HRCKGDOSPBFICB-MZHQWRCYSA-N
Compound name
(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

311.1369 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14418 171.4
[M+Na]+ 334.12612 177.3
[M-H]- 310.12962 173.8
[M+NH4]+ 329.17072 182.9
[M+K]+ 350.10006 174.9
[M+H-H2O]+ 294.13416 165.5
[M+HCOO]- 356.13510 180.6
[M+CH3COO]- 370.15075 193.4
[M+Na-2H]- 332.11157 171.9
[M]+ 311.13635 166.8
[M]- 311.13745 166.8
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

patents stripe