CID 165341056

6-deoxy-6-[butyl[(phenylmethoxy)carbonyl]amino]-1,3,4,5-tetrakis-o-(phenylmethyl)-l-tagatose

Structural Information

Molecular Formula
C46H51NO7
SMILES
CCCCN(C[C@@H]([C@H]([C@H](C(=O)COCC1=CC=CC=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C46H51NO7/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/h4-28,43-45H,2-3,29-36H2,1H3/t43-,44-,45+/m0/s1
InChIKey
ODEGDBRMZHXOIK-XYFKDZRBSA-N
Compound name
benzyl N-butyl-N-[(2S,3R,4R)-5-oxo-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.3666 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.37388 279.8
[M+Na]+ 752.35582 271.3
[M-H]- 728.35932 290.4
[M+NH4]+ 747.40042 272.5
[M+K]+ 768.32976 269.3
[M+H-H2O]+ 712.36386 262.5
[M+HCOO]- 774.36480 293.1
[M+CH3COO]- 788.38045 283.1
[M+Na-2H]- 750.34127 273.3
[M]+ 729.36605 284.5
[M]- 729.36715 284.5
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.