CID 464355

Chembl366392

Structural Information

Molecular Formula
C40H59N5O7
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)CCOCCOC4=CC=CC=C4)O)O)C(C)C
InChI
InChI=1S/C40H59N5O7/c1-5-27(4)36(40(50)41-25-33-42-30-18-12-13-19-31(30)43-33)45-39(49)35(26(2)3)38(48)37(47)32(24-28-14-8-6-9-15-28)44-34(46)20-21-51-22-23-52-29-16-10-7-11-17-29/h7,10-13,16-19,26-28,32,35-38,47-48H,5-6,8-9,14-15,20-25H2,1-4H3,(H,41,50)(H,42,43)(H,44,46)(H,45,49)/t27?,32-,35+,36-,37+,38+/m0/s1
InChIKey
UMAKHJJEZDCGNK-SISCPNMGSA-N
Compound name
(2R,3R,4R,5S)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-6-cyclohexyl-3,4-dihydroxy-5-[3-(2-phenoxyethoxy)propanoylamino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.44147 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.44875 262.8
[M+Na]+ 744.43069 250.7
[M-H]- 720.43419 262.8
[M+NH4]+ 739.47529 254.8
[M+K]+ 760.40463 251.5
[M+H-H2O]+ 704.43873 252.0
[M+HCOO]- 766.43967 265.5
[M+CH3COO]- 780.45532 285.7
[M+Na-2H]- 742.41614 252.4
[M]+ 721.44092 260.5
[M]- 721.44202 260.5
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.