CID 154734785

Cyclohexanecarboxylic acid, 3-azido-4-((6-deoxy-2,3,4-tris-o-(phenylmethyl)-alpha-l-galactopyranosyl)oxy)-5-hydroxy-, 1-methylethyl ester, (1r,3s,4r,5r)-

Structural Information

Molecular Formula
C37H45N3O8
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H](C[C@H]2O)C(=O)OC(C)C)N=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C37H45N3O8/c1-24(2)46-36(42)29-19-30(39-40-38)33(31(41)20-29)48-37-35(45-23-28-17-11-6-12-18-28)34(44-22-27-15-9-5-10-16-27)32(25(3)47-37)43-21-26-13-7-4-8-14-26/h4-18,24-25,29-35,37,41H,19-23H2,1-3H3/t25-,29+,30-,31+,32+,33+,34+,35-,37-/m0/s1
InChIKey
ITZUPMPDMLWEOL-JQGDKEAOSA-N
Compound name
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3207 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.32798 262.5
[M+Na]+ 682.30992 257.0
[M-H]- 658.31342 275.6
[M+NH4]+ 677.35452 257.7
[M+K]+ 698.28386 251.5
[M+H-H2O]+ 642.31796 250.6
[M+HCOO]- 704.31890 276.3
[M+CH3COO]- 718.33455 273.1
[M+Na-2H]- 680.29537 259.1
[M]+ 659.32015 260.1
[M]- 659.32125 260.1
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.