CID 454918

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

Structural Information

Molecular Formula
C46H63N7O6
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)C(CC3=CN=CN3)N(C)C(=O)COC4=CC=CC5=CC=CC=C54)O)C(C)C
InChI
InChI=1S/C46H63N7O6/c1-6-31(4)43(46(58)49-27-34-19-12-13-22-48-34)52-44(56)37(30(2)3)25-40(54)38(23-32-15-8-7-9-16-32)51-45(57)39(24-35-26-47-29-50-35)53(5)42(55)28-59-41-21-14-18-33-17-10-11-20-36(33)41/h10-14,17-22,26,29-32,37-40,43,54H,6-9,15-16,23-25,27-28H2,1-5H3,(H,47,50)(H,49,58)(H,51,57)(H,52,56)/t31?,37-,38-,39?,40-,43-/m0/s1
InChIKey
YVFLDUMTGMTYEG-WHZVJRIKSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[methyl-(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.484 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.49128 270.3
[M+Na]+ 832.47322 274.4
[M-H]- 808.47672 272.4
[M+NH4]+ 827.51782 273.8
[M+K]+ 848.44716 265.4
[M+H-H2O]+ 792.48126 245.4
[M+HCOO]- 854.48220 274.4
[M+CH3COO]- 868.49785 306.3
[M+Na-2H]- 830.45867 293.3
[M]+ 809.48345 315.2
[M]- 809.48455 315.2
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.