CID 165366747

1104200-23-8

Structural Information

Molecular Formula
C37H43N3O9
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]2OC(=O)C)C(=O)OC)N=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C37H43N3O9/c1-24-32(44-21-26-13-7-4-8-14-26)34(45-22-27-15-9-5-10-16-27)35(46-23-28-17-11-6-12-18-28)37(47-24)49-33-30(39-40-38)19-29(36(42)43-3)20-31(33)48-25(2)41/h4-18,24,29-35,37H,19-23H2,1-3H3/t24-,29-,30-,31+,32+,33+,34+,35-,37-/m0/s1
InChIKey
LYDXTZPBNAFLCJ-UUGACNKSSA-N
Compound name
methyl (1S,3R,4R,5S)-3-acetyloxy-5-azido-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

673.2999 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.30718 265.1
[M+Na]+ 696.28912 259.9
[M-H]- 672.29262 279.5
[M+NH4]+ 691.33372 260.1
[M+K]+ 712.26306 255.5
[M+H-H2O]+ 656.29716 252.6
[M+HCOO]- 718.29810 280.5
[M+CH3COO]- 732.31375 276.1
[M+Na-2H]- 694.27457 262.3
[M]+ 673.29935 264.8
[M]- 673.30045 264.8
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.