CID 5481273

Chembl569673

Structural Information

Molecular Formula
C56H78N4O10S2
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)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC4=CC=CC=C4)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C56H78N4O10S2/c1-37(2)47(59-51(63)43(31-39-23-15-11-16-24-39)35-71(67,68)55(5,6)7)53(65)57-45(33-41-27-19-13-20-28-41)49(61)50(62)46(34-42-29-21-14-22-30-42)58-54(66)48(38(3)4)60-52(64)44(32-40-25-17-12-18-26-40)36-72(69,70)56(8,9)10/h11-30,37-38,43-50,61-62H,31-36H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t43-,44-,45+,46+,47+,48+,49-,50-/m1/s1
InChIKey
MZBVUVHKHBCOLN-MEBRKDOHSA-N
Compound name
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1030.516 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5233 281.3
[M+Na]+ 1053.5052 290.6
[M-H]- 1029.5087 293.2
[M+NH4]+ 1048.5498 289.0
[M+K]+ 1069.4792 274.0
[M+H-H2O]+ 1013.5133 258.4
[M+HCOO]- 1075.5142 289.4
[M+CH3COO]- 1089.5299 330.3
[M+Na-2H]- 1051.4907 318.7
[M]+ 1030.5155 338.6
[M]- 1030.5165 338.6
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.