CID 464485

(2s,3r,4s,5s)-2,5-bis[n-[[3-[2-[(methoxy)ethoxy]ethoxy]phenyl]carbonyl]amino]-3,4-dihydroxy-1,6-diphenyl hexane

Structural Information

Molecular Formula
C42H52N2O10
SMILES
COCCOCCOC1=CC=CC(=C1)C(=O)N[C@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)OCCOCCOC)O)O
InChI
InChI=1S/C42H52N2O10/c1-49-19-21-51-23-25-53-35-17-9-15-33(29-35)41(47)43-37(27-31-11-5-3-6-12-31)39(45)40(46)38(28-32-13-7-4-8-14-32)44-42(48)34-16-10-18-36(30-34)54-26-24-52-22-20-50-2/h3-18,29-30,37-40,45-46H,19-28H2,1-2H3,(H,43,47)(H,44,48)/t37-,38+,39-,40+
InChIKey
NMXLLPJVFCLXBY-WULPIUSMSA-N
Compound name
N-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[3-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-1,6-diphenylhexan-2-yl]-3-[2-(2-methoxyethoxy)ethoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.3622 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.36948 273.1
[M+Na]+ 767.35142 264.0
[M-H]- 743.35492 278.5
[M+NH4]+ 762.39602 264.2
[M+K]+ 783.32536 265.1
[M+H-H2O]+ 727.35946 258.0
[M+HCOO]- 789.36040 284.7
[M+CH3COO]- 803.37605 285.2
[M+Na-2H]- 765.33687 266.6
[M]+ 744.36165 279.5
[M]- 744.36275 279.5
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.