CID 484657

Bis(tivome)-5-[6-(4-oxo-pentyloxy)-pyridin-2-yloxy]-pentan-2-one

Structural Information

Molecular Formula
C45H75N7O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCOC1=NC(=CC=C1)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C45H75N7O14/c1-13-26(7)36(40(57)49-34(24(3)4)44(61)63-11)51-42(59)38(28(9)53)46-30(55)18-16-22-65-32-20-15-21-33(48-32)66-23-17-19-31(56)47-39(29(10)54)43(60)52-37(27(8)14-2)41(58)50-35(25(5)6)45(62)64-12/h15,20-21,24-29,34-39,53-54H,13-14,16-19,22-23H2,1-12H3,(H,46,55)(H,47,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t26-,27-,28+,29+,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
DWCTXUBENDKFLM-GKPPXQBFSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-[4-[6-[4-[[(2S,3R)-3-hydroxy-1-[[(2S,3S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutoxy]pyridin-2-yl]oxybutanoylamino]butanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.5372 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.54448 299.4
[M+Na]+ 960.52642 294.1
[M-H]- 936.52992 306.5
[M+NH4]+ 955.57102 300.9
[M+K]+ 976.50036 285.0
[M+H-H2O]+ 920.53446 276.0
[M+HCOO]- 982.53540 300.7
[M+CH3COO]- 996.55105 332.0
[M+Na-2H]- 958.51187 337.4
[M]+ 937.53665 337.1
[M]- 937.53775 337.1
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.