CID 471937

Chembl569569

Structural Information

Molecular Formula
C50H62N4O10
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)CC(=O)O)O)O)NC(=O)[C@H](CC4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C50H62N4O10/c1-31(2)43(53-47(61)37(29-41(55)56)25-33-17-9-5-10-18-33)49(63)51-39(27-35-21-13-7-14-22-35)45(59)46(60)40(28-36-23-15-8-16-24-36)52-50(64)44(32(3)4)54-48(62)38(30-42(57)58)26-34-19-11-6-12-20-34/h5-24,31-32,37-40,43-46,59-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,56)(H,57,58)/t37-,38-,39+,40+,43+,44+,45-,46-/m1/s1
InChIKey
ZEWWGGNGWOKSDF-NXCWDDMZSA-N
Compound name
(3R)-3-benzyl-4-[[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-benzyl-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

878.4466 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.45388 285.7
[M+Na]+ 901.43582 288.6
[M-H]- 877.43932 295.0
[M+NH4]+ 896.48042 290.8
[M+K]+ 917.40976 278.4
[M+H-H2O]+ 861.44386 260.3
[M+HCOO]- 923.44480 291.0
[M+CH3COO]- 937.46045 314.3
[M+Na-2H]- 899.42127 321.6
[M]+ 878.44605 336.7
[M]- 878.44715 336.7
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.