CID 5480674

3-(phsmeo)-2-pyridco-cha.psi.[ch(oh)ch(oh)]val-ile-ambi

Structural Information

Molecular Formula
C42H56N6O6S
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=C(C=CC=N4)OCSC5=CC=CC=C5)O)O)C(C)C
InChI
InChI=1S/C42H56N6O6S/c1-5-27(4)36(41(52)44-24-34-45-30-19-12-13-20-31(30)46-34)48-40(51)35(26(2)3)39(50)38(49)32(23-28-15-8-6-9-16-28)47-42(53)37-33(21-14-22-43-37)54-25-55-29-17-10-7-11-18-29/h7,10-14,17-22,26-28,32,35-36,38-39,49-50H,5-6,8-9,15-16,23-25H2,1-4H3,(H,44,52)(H,45,46)(H,47,53)(H,48,51)/t27?,32-,35+,36-,38+,39+/m0/s1
InChIKey
ZJVPJHWCBDUHLR-FGPIXVFLSA-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]-3-(phenylsulfanylmethoxy)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.3982 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.40548 260.0
[M+Na]+ 795.38742 248.8
[M-H]- 771.39092 262.1
[M+NH4]+ 790.43202 249.3
[M+K]+ 811.36136 248.1
[M+H-H2O]+ 755.39546 250.1
[M+HCOO]- 817.39640 257.5
[M+CH3COO]- 831.41205 291.5
[M+Na-2H]- 793.37287 282.1
[M]+ 772.39765 258.4
[M]- 772.39875 258.4
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.