CID 469686

2,5-bis[n-(tert-butyloxycarbonyl)amino]-1,2,5-trideoxy-1-phenyl-6-o-phenyl-l-iditol

Structural Information

Molecular Formula
C28H40N2O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](COC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C28H40N2O7/c1-27(2,3)36-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(30-26(34)37-28(4,5)6)18-35-20-15-11-8-12-16-20/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m0/s1
InChIKey
HOVIMGSFDRMSDA-CJRSTVEYSA-N
Compound name
tert-butyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenoxy-6-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.28357 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.29085 223.9
[M+Na]+ 539.27279 220.4
[M-H]- 515.27629 225.6
[M+NH4]+ 534.31739 226.8
[M+K]+ 555.24673 221.4
[M+H-H2O]+ 499.28083 215.0
[M+HCOO]- 561.28177 235.3
[M+CH3COO]- 575.29742 244.2
[M+Na-2H]- 537.25824 221.4
[M]+ 516.28302 226.0
[M]- 516.28412 226.0
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.