CID 464486

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

Structural Information

Molecular Formula
C48H48N2O8
SMILES
C1=CC=C(C=C1)C[C@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)OCCOC4=CC=CC=C4)O)O)NC(=O)C5=CC(=CC=C5)OCCOC6=CC=CC=C6
InChI
InChI=1S/C48H48N2O8/c51-45(43(31-35-15-5-1-6-16-35)49-47(53)37-19-13-25-41(33-37)57-29-27-55-39-21-9-3-10-22-39)46(52)44(32-36-17-7-2-8-18-36)50-48(54)38-20-14-26-42(34-38)58-30-28-56-40-23-11-4-12-24-40/h1-26,33-34,43-46,51-52H,27-32H2,(H,49,53)(H,50,54)/t43-,44+,45-,46+
InChIKey
AABLIWLHUMUIIG-GFEGKYNESA-N
Compound name
N-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[3-(2-phenoxyethoxy)benzoyl]amino]-1,6-diphenylhexan-2-yl]-3-(2-phenoxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.34106 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.34834 273.5
[M+Na]+ 803.33028 263.8
[M-H]- 779.33378 283.7
[M+NH4]+ 798.37488 261.7
[M+K]+ 819.30422 262.7
[M+H-H2O]+ 763.33832 256.7
[M+HCOO]- 825.33926 283.8
[M+CH3COO]- 839.35491 288.7
[M+Na-2H]- 801.31573 269.0
[M]+ 780.34051 272.7
[M]- 780.34161 272.7
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.