CID 469684

2,5-bis[n-(tert-butyloxycarbonyl)amino]-2,4,5-trideoxy-1,6-di-o-phenyl-l-iditol

Structural Information

Molecular Formula
C28H40N2O7
SMILES
CC(C)(C)OC(=O)N[C@H](C[C@@H]([C@H](COC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)COC2=CC=CC=C2
InChI
InChI=1S/C28H40N2O7/c1-27(2,3)36-25(32)29-20(18-34-21-13-9-7-10-14-21)17-24(31)23(30-26(33)37-28(4,5)6)19-35-22-15-11-8-12-16-22/h7-16,20,23-24,31H,17-19H2,1-6H3,(H,29,32)(H,30,33)/t20-,23+,24+/m1/s1
InChIKey
BNPCNCSRIXFHIW-QDSKXPNFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenoxyhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.28357 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.29085 225.3
[M+Na]+ 539.27279 222.6
[M-H]- 515.27629 228.4
[M+NH4]+ 534.31739 229.0
[M+K]+ 555.24673 223.4
[M+H-H2O]+ 499.28083 215.8
[M+HCOO]- 561.28177 239.2
[M+CH3COO]- 575.29742 245.3
[M+Na-2H]- 537.25824 224.3
[M]+ 516.28302 229.9
[M]- 516.28412 229.9
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.