CID 466180

N-((1s,4s,2r,3r)-2,3-dihydroxy-4-{3-methyl-2-[(4-phenylpiperazinyl)carbonylamino]butanoylamino}-5-phenyl-1-benzylpentyl)-3-methyl-2-[(4-phenylpiperazinyl)carbonylamino]butanamide

Structural Information

Molecular Formula
C50H66N8O6
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N3CCN(CC3)C4=CC=CC=C4)O)O)NC(=O)N5CCN(CC5)C6=CC=CC=C6
InChI
InChI=1S/C50H66N8O6/c1-35(2)43(53-49(63)57-29-25-55(26-30-57)39-21-13-7-14-22-39)47(61)51-41(33-37-17-9-5-10-18-37)45(59)46(60)42(34-38-19-11-6-12-20-38)52-48(62)44(36(3)4)54-50(64)58-31-27-56(28-32-58)40-23-15-8-16-24-40/h5-24,35-36,41-46,59-60H,25-34H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t41-,42-,43?,44?,45+,46+/m0/s1
InChIKey
YQDXFRUNZNIMLS-OETBIJEVSA-N
Compound name
N-[1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.51056 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.51784 274.5
[M+Na]+ 897.49978 277.7
[M-H]- 873.50328 274.3
[M+NH4]+ 892.54438 276.8
[M+K]+ 913.47372 265.1
[M+H-H2O]+ 857.50782 247.3
[M+HCOO]- 919.50876 277.3
[M+CH3COO]- 933.52441 280.0
[M+Na-2H]- 895.48523 299.6
[M]+ 874.51001 317.9
[M]- 874.51111 317.9
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.