CID 471938

Chembl570827

Structural Information

Molecular Formula
C46H58N4O8
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)[C@H](CC3=CC=CC=C3)O)O)O)NC(=O)[C@H](CC4=CC=CC=C4)O
InChI
InChI=1S/C46H58N4O8/c1-29(2)39(49-43(55)37(51)27-33-21-13-7-14-22-33)45(57)47-35(25-31-17-9-5-10-18-31)41(53)42(54)36(26-32-19-11-6-12-20-32)48-46(58)40(30(3)4)50-44(56)38(52)28-34-23-15-8-16-24-34/h5-24,29-30,35-42,51-54H,25-28H2,1-4H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/t35-,36-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
CFLDTNCMNVSKDS-LXOACTCTSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

794.4255 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.43278 273.4
[M+Na]+ 817.41472 277.8
[M-H]- 793.41822 281.2
[M+NH4]+ 812.45932 278.7
[M+K]+ 833.38866 268.3
[M+H-H2O]+ 777.42276 248.8
[M+HCOO]- 839.42370 279.2
[M+CH3COO]- 853.43935 300.4
[M+Na-2H]- 815.40017 308.3
[M]+ 794.42495 323.9
[M]- 794.42605 323.9
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.