CID 44263483

(5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

Structural Information

Molecular Formula
C14H17NO6
SMILES
C1C(=NO[C@@]12[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
YLTDNVVQKRHCJP-RKQHYHRCSA-N
Compound name
(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

295.1056 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.112876 164.4
[M+Na]+ 318.094818 171.3
[M-H]- 294.098324 168.5
[M+NH4]+ 313.139423 177.1
[M+K]+ 334.068758 169.8
[M+H-H2O]+ 278.102860 158.2
[M+HCOO]- 340.103801 177.0
[M+CH3COO]- 354.119451 190.6
[M+Na-2H]- 316.080266 167.5
[M]+ 295.10505142 162.1
[M]- 295.10614858 162.1
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