CID 471940

Chembl569111

Structural Information

Molecular Formula
C52H58N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O)O)NC(=O)COC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C52H58N4O8/c1-33(2)47(55-45(57)31-63-43-27-15-23-37-21-11-13-25-39(37)43)51(61)53-41(29-35-17-7-5-8-18-35)49(59)50(60)42(30-36-19-9-6-10-20-36)54-52(62)48(34(3)4)56-46(58)32-64-44-28-16-24-38-22-12-14-26-40(38)44/h5-28,33-34,41-42,47-50,59-60H,29-32H2,1-4H3,(H,53,61)(H,54,62)(H,55,57)(H,56,58)/t41-,42-,47-,48-,49+,50+/m0/s1
InChIKey
MKAPYOQJFUDCSO-XFUVAFNSSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

866.4255 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.43278 280.2
[M+Na]+ 889.41472 287.1
[M-H]- 865.41822 288.0
[M+NH4]+ 884.45932 286.4
[M+K]+ 905.38866 276.4
[M+H-H2O]+ 849.42276 256.9
[M+HCOO]- 911.42370 286.9
[M+CH3COO]- 925.43935 314.4
[M+Na-2H]- 887.40017 312.9
[M]+ 866.42495 333.5
[M]- 866.42605 333.5
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.