CID 478355

(2s)-n-(4-{(2s)-2-[(2s)-3-indol-3-yl-2-(2-phenoxyacetylamino)propanoylamino]-3-methylbutanoylamino}(1s,2s,3s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-3-methyl-2-[(phenylmethoxy)carbonylamino]butanamide

Structural Information

Molecular Formula
C55H64N6O9
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)OCC3=CC=CC=C3)O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)COC6=CC=CC=C6
InChI
InChI=1S/C55H64N6O9/c1-35(2)48(60-52(65)46(31-40-32-56-43-28-18-17-27-42(40)43)57-47(62)34-69-41-25-15-8-16-26-41)53(66)58-44(29-37-19-9-5-10-20-37)50(63)51(64)45(30-38-21-11-6-12-22-38)59-54(67)49(36(3)4)61-55(68)70-33-39-23-13-7-14-24-39/h5-28,32,35-36,44-46,48-51,56,63-64H,29-31,33-34H2,1-4H3,(H,57,62)(H,58,66)(H,59,67)(H,60,65)(H,61,68)/t44-,45-,46-,48-,49-,50-,51-/m0/s1
InChIKey
ZVCDVTRBHFXDIE-GRRUVBAISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

952.47345 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.48073 291.2
[M+Na]+ 975.46267 296.8
[M-H]- 951.46617 299.9
[M+NH4]+ 970.50727 297.2
[M+K]+ 991.43661 289.5
[M+H-H2O]+ 935.47071 265.2
[M+HCOO]- 997.47165 297.1
[M+CH3COO]- 1011.4873 299.2
[M+Na-2H]- 973.44812 322.0
[M]+ 952.47290 345.7
[M]- 952.47400 345.7
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.