CID 176454275

(2r,3r)-3-hydroxylittorine

Structural Information

Molecular Formula
C17H23NO4
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H]([C@@H](C3=CC=CC=C3)O)O
InChI
InChI=1S/C17H23NO4/c1-18-12-7-8-13(18)10-14(9-12)22-17(21)16(20)15(19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14?,15-,16-/m1/s1
InChIKey
ICNRKLDCUFWQFF-GZNJTBKBSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R,3R)-2,3-dihydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.169996 172.2
[M+Na]+ 328.151938 174.9
[M-H]- 304.155444 173.2
[M+NH4]+ 323.196543 187.1
[M+K]+ 344.125878 172.2
[M+H-H2O]+ 288.159980 165.4
[M+HCOO]- 350.160921 183.7
[M+CH3COO]- 364.176571 200.7
[M+Na-2H]- 326.137386 170.7
[M]+ 305.16217142 168.9
[M]- 305.16326858 168.9
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.