CID 470117

(2r,3r,4r,5r)-2,5-dibenzyloxy-3,4-dihydroxy-n-[(1s,2r)-2-hydroxy-1-(methylcarbamoyl)propyl]-n'-[(2r)-2-hydroxy-1-(methylcarbamoyl)propyl]hexanediamide

Structural Information

Molecular Formula
C30H42N4O10
SMILES
C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC([C@@H](C)O)C(=O)NC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C30H42N4O10/c1-17(35)21(27(39)31-3)33-29(41)25(43-15-19-11-7-5-8-12-19)23(37)24(38)26(44-16-20-13-9-6-10-14-20)30(42)34-22(18(2)36)28(40)32-4/h5-14,17-18,21-26,35-38H,15-16H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t17-,18-,21+,22?,23-,24-,25-,26-/m1/s1
InChIKey
NTZYFBWFVPRBKP-MYWXHKGBSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-N'-[(3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

618.2901 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.29738 240.1
[M+Na]+ 641.27932 241.2
[M-H]- 617.28282 243.7
[M+NH4]+ 636.32392 232.3
[M+K]+ 657.25326 234.8
[M+H-H2O]+ 601.28736 218.9
[M+HCOO]- 663.28830 244.5
[M+CH3COO]- 677.30395 268.8
[M+Na-2H]- 639.26477 272.4
[M]+ 618.28955 276.3
[M]- 618.29065 276.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.