CID 5481261

(2s)-n-[(1s,3s,4s)-1-benzyl-4-[[(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-5-phenyl-pentyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C64H82N4O9S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C)O)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C64H82N4O9S2/c1-42(2)57(67-59(70)50(40-78(74,75)63(5,6)7)37-48-31-21-29-46-27-17-19-33-53(46)48)61(72)65-52(35-44-23-13-11-14-24-44)39-56(69)55(36-45-25-15-12-16-26-45)66-62(73)58(43(3)4)68-60(71)51(41-79(76,77)64(8,9)10)38-49-32-22-30-47-28-18-20-34-54(47)49/h11-34,42-43,50-52,55-58,69H,35-41H2,1-10H3,(H,65,72)(H,66,73)(H,67,70)(H,68,71)/t50-,51-,52+,55+,56+,57+,58+/m1/s1
InChIKey
BPVKDFSWNOQQCJ-VHPMQJBUSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1114.5524 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.5597 296.4
[M+Na]+ 1137.5416 308.1
[M-H]- 1113.5451 308.8
[M+NH4]+ 1132.5862 305.2
[M+K]+ 1153.5156 290.5
[M+H-H2O]+ 1097.5497 274.2
[M+HCOO]- 1159.5506 305.3
[M+CH3COO]- 1173.5663 344.4
[M+Na-2H]- 1135.5271 332.1
[M]+ 1114.5519 358.7
[M]- 1114.5529 358.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.