CID 5481270

(2s)-n-[3-[[(1s,2r,3r,4s)-1-benzyl-4-[3-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]propanoylamino]-2,3-dihydroxy-5-phenyl-pentyl]amino]-3-oxo-propyl]-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanamide

Structural Information

Molecular Formula
C60H74N4O10S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)NCCC(=O)N[C@@H](CC3=CC=CC=C3)[C@H]([C@@H]([C@H](CC4=CC=CC=C4)NC(=O)CCNC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C60H74N4O10S2/c1-59(2,3)75(71,72)39-47(37-45-27-17-25-43-23-13-15-29-49(43)45)57(69)61-33-31-53(65)63-51(35-41-19-9-7-10-20-41)55(67)56(68)52(36-42-21-11-8-12-22-42)64-54(66)32-34-62-58(70)48(40-76(73,74)60(4,5)6)38-46-28-18-26-44-24-14-16-30-50(44)46/h7-30,47-48,51-52,55-56,67-68H,31-40H2,1-6H3,(H,61,69)(H,62,70)(H,63,65)(H,64,66)/t47-,48-,51+,52+,55-,56-/m1/s1
InChIKey
DIHVPPHPVOCACO-PSFGBBPWSA-N
Compound name
(2S)-2-(tert-butylsulfonylmethyl)-N-[3-[[(2S,3R,4R,5S)-5-[3-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]propanoylamino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-oxopropyl]-3-naphthalen-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1074.4846 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.4919 295.6
[M+Na]+ 1097.4738 307.1
[M-H]- 1073.4773 305.6
[M+NH4]+ 1092.5184 303.4
[M+K]+ 1113.4478 290.9
[M+H-H2O]+ 1057.4819 273.6
[M+HCOO]- 1119.4828 303.6
[M+CH3COO]- 1133.4985 335.8
[M+Na-2H]- 1095.4593 327.7
[M]+ 1074.4841 351.3
[M]- 1074.4851 351.3
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.