CID 470106

Chembl127585

Structural Information

Molecular Formula
C30H44N2O8
SMILES
CC(C)[C@@H](CO)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](CO)C(C)C)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H44N2O8/c1-19(2)23(15-33)31-29(37)27(39-17-21-11-7-5-8-12-21)25(35)26(36)28(30(38)32-24(16-34)20(3)4)40-18-22-13-9-6-10-14-22/h5-14,19-20,23-28,33-36H,15-18H2,1-4H3,(H,31,37)(H,32,38)/t23-,24-,25-,26-,27-,28-/m1/s1
InChIKey
CCHSDPFXMMIHDJ-BXZOIBFVSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.30975 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.31703 235.9
[M+Na]+ 583.29897 228.4
[M-H]- 559.30247 233.9
[M+NH4]+ 578.34357 234.6
[M+K]+ 599.27291 230.1
[M+H-H2O]+ 543.30701 226.2
[M+HCOO]- 605.30795 243.0
[M+CH3COO]- 619.32360 253.4
[M+Na-2H]- 581.28442 224.5
[M]+ 560.30920 235.3
[M]- 560.31030 235.3
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.