CID 469681

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

Structural Information

Molecular Formula
C28H40N2O8
SMILES
CC(C)(C)OC(=O)N[C@@H](COC1=CC=CC=C1)[C@H]([C@@H]([C@H](COC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C28H40N2O8/c1-27(2,3)37-25(33)29-21(17-35-19-13-9-7-10-14-19)23(31)24(32)22(30-26(34)38-28(4,5)6)18-36-20-15-11-8-12-16-20/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m0/s1
InChIKey
RFDBKMRSPAVGBL-CJRSTVEYSA-N
Compound name
tert-butyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-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

532.27844 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.28572 225.8
[M+Na]+ 555.26766 222.0
[M-H]- 531.27116 227.5
[M+NH4]+ 550.31226 227.9
[M+K]+ 571.24160 223.9
[M+H-H2O]+ 515.27570 216.6
[M+HCOO]- 577.27664 237.3
[M+CH3COO]- 591.29229 246.3
[M+Na-2H]- 553.25311 223.8
[M]+ 532.27789 229.3
[M]- 532.27899 229.3
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.