CID 5481344

(2r,3r,4r,5s)-6-cyclohexyl-3,4-dihydroxy-5-[[(2s)-3-(1h-imidazol-5-yl)-2-[[2-(1-naphthyloxy)acetyl]amino]propanoyl]amino]-2-isopropyl-n-[(1s,2s)-2-methyl-1-(3-pyridylmethylcarbamoyl)butyl]hexanamide

Structural Information

Molecular Formula
C45H61N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CN=CC=C1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O)C(C)C
InChI
InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-24-31-15-12-20-46-23-31)52-44(57)39(28(2)3)42(55)41(54)35(21-30-13-7-6-8-14-30)51-43(56)36(22-33-25-47-27-49-33)50-38(53)26-59-37-19-11-17-32-16-9-10-18-34(32)37/h9-12,15-20,23,25,27-30,35-36,39-42,54-55H,5-8,13-14,21-22,24,26H2,1-4H3,(H,47,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
InChIKey
IRDZIVHXJSTTHO-JIFWBGJESA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.46326 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.47054 267.4
[M+Na]+ 834.45248 270.8
[M-H]- 810.45598 269.1
[M+NH4]+ 829.49708 270.6
[M+K]+ 850.42642 263.2
[M+H-H2O]+ 794.46052 242.2
[M+HCOO]- 856.46146 271.2
[M+CH3COO]- 870.47711 302.8
[M+Na-2H]- 832.43793 290.3
[M]+ 811.46271 310.4
[M]- 811.46381 310.4
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.