CID 5481118

(2r,3r,4r,5r)-2,5-dibenzyloxy-3,4-dihydroxy-n,n'-bis[(1s)-2-methyl-1-(methylamino)propyl]hexanediamide

Structural Information

Molecular Formula
C30H46N4O6
SMILES
CC(C)[C@@H](NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)NC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H46N4O6/c1-19(2)27(31-5)33-29(37)25(39-17-21-13-9-7-10-14-21)23(35)24(36)26(30(38)34-28(32-6)20(3)4)40-18-22-15-11-8-12-16-22/h7-16,19-20,23-28,31-32,35-36H,17-18H2,1-6H3,(H,33,37)(H,34,38)/t23-,24-,25-,26-,27+,28+/m1/s1
InChIKey
ALJSJQQVLIRFSR-NIVXRMQLSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylamino)propyl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.34174 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.34902 238.5
[M+Na]+ 581.33096 230.6
[M-H]- 557.33446 239.3
[M+NH4]+ 576.37556 238.2
[M+K]+ 597.30490 232.8
[M+H-H2O]+ 541.33900 228.0
[M+HCOO]- 603.33994 250.2
[M+CH3COO]- 617.35559 263.8
[M+Na-2H]- 579.31641 228.8
[M]+ 558.34119 237.4
[M]- 558.34229 237.4
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.