CID 5481259

(2s)-n-[(1s,2s,3r,4s)-2-azido-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
C64H81N7O9S2
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=[N+]=[N-])NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C64H81N7O9S2/c1-41(2)55(68-59(73)49(39-81(77,78)63(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)61(75)66-53(35-43-23-13-11-14-24-43)57(70-71-65)58(72)54(36-44-25-15-12-16-26-44)67-62(76)56(42(3)4)69-60(74)50(40-82(79,80)64(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-58,72H,35-40H2,1-10H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t49-,50-,53+,54+,55+,56+,57+,58-/m1/s1
InChIKey
SUGDPIHCFUOSHM-IEPWSXMYSA-N
Compound name
(2S)-N-[(2S,3S,4R,5S)-3-azido-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

1155.5537 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.5610 287.2
[M+Na]+ 1178.5429 297.8
[M-H]- 1154.5464 301.2
[M+NH4]+ 1173.5875 297.2
[M+K]+ 1194.5169 283.6
[M+H-H2O]+ 1138.5510 266.9
[M+HCOO]- 1200.5519 297.3
[M+CH3COO]- 1214.5676 346.4
[M+Na-2H]- 1176.5284 335.7
[M]+ 1155.5532 362.4
[M]- 1155.5542 362.4
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.