CID 464228

Chembl176353

Structural Information

Molecular Formula
C44H59N5O7
SMILES
CCC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=CC=CC=C4OCCOC5=CC=CC=C5)O)O)C(C)C
InChI
InChI=1S/C44H59N5O7/c1-5-29(4)39(44(54)45-27-37-46-33-21-13-14-22-34(33)47-37)49-43(53)38(28(2)3)41(51)40(50)35(26-30-16-8-6-9-17-30)48-42(52)32-20-12-15-23-36(32)56-25-24-55-31-18-10-7-11-19-31/h7,10-15,18-23,28-30,35,38-41,50-51H,5-6,8-9,16-17,24-27H2,1-4H3,(H,45,54)(H,46,47)(H,48,52)(H,49,53)/t29?,35-,38+,39-,40+,41+/m0/s1
InChIKey
HGDZKFNWSBNKJG-RHNIOPOHSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(2-phenoxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

769.44147 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.44875 266.9
[M+Na]+ 792.43069 254.4
[M-H]- 768.43419 270.0
[M+NH4]+ 787.47529 256.5
[M+K]+ 808.40463 255.3
[M+H-H2O]+ 752.43873 255.4
[M+HCOO]- 814.43967 269.2
[M+CH3COO]- 828.45532 293.9
[M+Na-2H]- 790.41614 286.5
[M]+ 769.44092 303.8
[M]- 769.44202 303.8
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.