CID 464354

3-(meoetoetoeto)-2-pyridco-chey[ch(oh)ch(oh)]val-ile-ambi

Structural Information

Molecular Formula
C42H64N6O9
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)OCCOCCOCCOC)O)O)C(C)C
InChI
InChI=1S/C42H64N6O9/c1-6-28(4)36(41(52)44-26-34-45-30-15-10-11-16-31(30)46-34)48-40(51)35(27(2)3)39(50)38(49)32(25-29-13-8-7-9-14-29)47-42(53)37-33(17-12-18-43-37)57-24-23-56-22-21-55-20-19-54-5/h10-12,15-18,27-29,32,35-36,38-39,49-50H,6-9,13-14,19-26H2,1-5H3,(H,44,52)(H,45,46)(H,47,53)(H,48,51)/t28?,32-,35+,36-,38+,39+/m0/s1
InChIKey
NFNHFZLEWRRRFS-DKBUJCJYSA-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

796.47345 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.48073 269.1
[M+Na]+ 819.46267 271.4
[M-H]- 795.46617 268.1
[M+NH4]+ 814.50727 270.7
[M+K]+ 835.43661 263.1
[M+H-H2O]+ 779.47071 245.6
[M+HCOO]- 841.47165 271.4
[M+CH3COO]- 855.48730 298.4
[M+Na-2H]- 817.44812 288.1
[M]+ 796.47290 301.0
[M]- 796.47400 301.0
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.