CID 5480677

Chembl428804

Structural Information

Molecular Formula
C41H61N5O8
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=C4OCCOCCOC)O)O)C(C)C
InChI
InChI=1S/C41H61N5O8/c1-6-27(4)36(41(51)42-25-34-43-30-17-11-12-18-31(30)44-34)46-40(50)35(26(2)3)38(48)37(47)32(24-28-14-8-7-9-15-28)45-39(49)29-16-10-13-19-33(29)54-23-22-53-21-20-52-5/h10-13,16-19,26-28,32,35-38,47-48H,6-9,14-15,20-25H2,1-5H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t27?,32-,35+,36-,37+,38+/m0/s1
InChIKey
BGQDLALVCNTMCA-SISCPNMGSA-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-(2-methoxyethoxy)ethoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.452 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.45928 263.8
[M+Na]+ 774.44122 267.1
[M-H]- 750.44472 264.7
[M+NH4]+ 769.48582 266.4
[M+K]+ 790.41516 259.9
[M+H-H2O]+ 734.44926 258.1
[M+HCOO]- 796.45020 267.3
[M+CH3COO]- 810.46585 291.8
[M+Na-2H]- 772.42667 285.8
[M]+ 751.45145 298.4
[M]- 751.45255 298.4
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.