CID 466181

4-benzyl-n-[1-[[(1s,2r,3r,4s)-1-benzyl-4-[[2-[(4-benzylpiperazine-1-carbonyl)amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]piperazine-1-carboxamide

Structural Information

Molecular Formula
C52H70N8O6
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)CC4=CC=CC=C4)O)O)NC(=O)N5CCN(CC5)CC6=CC=CC=C6
InChI
InChI=1S/C52H70N8O6/c1-37(2)45(55-51(65)59-29-25-57(26-30-59)35-41-21-13-7-14-22-41)49(63)53-43(33-39-17-9-5-10-18-39)47(61)48(62)44(34-40-19-11-6-12-20-40)54-50(64)46(38(3)4)56-52(66)60-31-27-58(28-32-60)36-42-23-15-8-16-24-42/h5-24,37-38,43-48,61-62H,25-36H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/t43-,44-,45?,46?,47+,48+/m0/s1
InChIKey
WSWUKLFQIUTAHS-NCENMTFKSA-N
Compound name
4-benzyl-N-[1-[[(2S,3R,4R,5S)-5-[[2-[(4-benzylpiperazine-1-carbonyl)amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

902.5418 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.54908 279.6
[M+Na]+ 925.53102 282.8
[M-H]- 901.53452 279.4
[M+NH4]+ 920.57562 281.9
[M+K]+ 941.50496 269.9
[M+H-H2O]+ 885.53906 252.3
[M+HCOO]- 947.54000 282.3
[M+CH3COO]- 961.55565 284.8
[M+Na-2H]- 923.51647 304.9
[M]+ 902.54125 323.0
[M]- 902.54235 323.0
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.