CID 165340806

1-deoxy-1-[butyl[(phenylmethoxy)carbonyl]amino]-2,3,4,6-tetrakis-o-(phenylmethyl)-d-galactitol

Structural Information

Molecular Formula
C46H53NO7
SMILES
CCCCN(C[C@@H]([C@H]([C@H]([C@@H](COCC1=CC=CC=C1)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C46H53NO7/c1-2-3-29-47(46(49)54-35-41-27-17-8-18-28-41)30-43(51-32-38-21-11-5-12-22-38)45(53-34-40-25-15-7-16-26-40)44(52-33-39-23-13-6-14-24-39)42(48)36-50-31-37-19-9-4-10-20-37/h4-28,42-45,48H,2-3,29-36H2,1H3/t42-,43+,44+,45-/m1/s1
InChIKey
UAKGFXZUFKHJIX-JXXXVXAQSA-N
Compound name
benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3822 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.38948 278.3
[M+Na]+ 754.37142 269.1
[M-H]- 730.37492 287.7
[M+NH4]+ 749.41602 270.5
[M+K]+ 770.34536 267.2
[M+H-H2O]+ 714.37946 261.4
[M+HCOO]- 776.38040 290.1
[M+CH3COO]- 790.39605 281.7
[M+Na-2H]- 752.35687 271.8
[M]+ 731.38165 282.1
[M]- 731.38275 282.1
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.