CID 5481260

(2s)-n-[(1s,2s,3s,4s)-2-amino-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
C64H83N5O9S2
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=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C)O)N)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C64H83N5O9S2/c1-41(2)56(68-59(71)49(39-79(75,76)63(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)61(73)66-53(35-43-23-13-11-14-24-43)55(65)58(70)54(36-44-25-15-12-16-26-44)67-62(74)57(42(3)4)69-60(72)50(40-80(77,78)64(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-58,70H,35-40,65H2,1-10H3,(H,66,73)(H,67,74)(H,68,71)(H,69,72)/t49-,50-,53+,54+,55+,56+,57+,58-/m1/s1
InChIKey
BDVWNVLFSBBUFO-IEPWSXMYSA-N
Compound name
(2S)-N-[(2S,3S,4S,5S)-3-amino-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1129.5632 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.5705 300.9
[M+Na]+ 1152.5524 311.8
[M-H]- 1128.5559 313.7
[M+NH4]+ 1147.5970 309.7
[M+K]+ 1168.5264 295.8
[M+H-H2O]+ 1112.5605 278.3
[M+HCOO]- 1174.5614 309.6
[M+CH3COO]- 1188.5771 311.3
[M+Na-2H]- 1150.5379 338.9
[M]+ 1129.5627 364.9
[M]- 1129.5637 364.9
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.