CID 3012865

N-benzyl-3,6-di-o-pivaloyl-1,5-imino-d-mannitol

Structural Information

Molecular Formula
C23H35NO6
SMILES
CC(C)(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](CN1CC2=CC=CC=C2)O)OC(=O)C(C)(C)C)O
InChI
InChI=1S/C23H35NO6/c1-22(2,3)20(27)29-14-16-18(26)19(30-21(28)23(4,5)6)17(25)13-24(16)12-15-10-8-7-9-11-15/h7-11,16-19,25-26H,12-14H2,1-6H3/t16-,17-,18-,19-/m1/s1
InChIKey
ZZUFSPPYTPVQCC-NCXUSEDFSA-N
Compound name
[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.24643 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.25371 201.7
[M+Na]+ 444.23565 204.4
[M-H]- 420.23915 203.4
[M+NH4]+ 439.28025 209.4
[M+K]+ 460.20959 202.7
[M+H-H2O]+ 404.24369 194.4
[M+HCOO]- 466.24463 210.9
[M+CH3COO]- 480.26028 223.8
[M+Na-2H]- 442.22110 199.5
[M]+ 421.24588 203.0
[M]- 421.24698 203.0
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.