CID 484655

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

Structural Information

Molecular Formula
C33H53N5O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CCCOC1=NC(=CC=C1)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)OC)O
InChI
InChI=1S/C33H53N5O12/c1-18(2)26(32(45)47-7)37-30(43)28(20(5)39)34-22(41)12-10-16-49-24-14-9-15-25(36-24)50-17-11-13-23(42)35-29(21(6)40)31(44)38-27(19(3)4)33(46)48-8/h9,14-15,18-21,26-29,39-40H,10-13,16-17H2,1-8H3,(H,34,41)(H,35,42)(H,37,43)(H,38,44)/t20-,21-,26+,27+,28+,29+/m1/s1
InChIKey
GQASIBPIOQURRI-ZPFLWFBYSA-N
Compound name
methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[6-[4-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutoxy]pyridin-2-yl]oxybutanoylamino]butanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.3691 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.37638 255.0
[M+Na]+ 734.35832 265.6
[M-H]- 710.36182 269.3
[M+NH4]+ 729.40292 270.5
[M+K]+ 750.33226 243.9
[M+H-H2O]+ 694.36636 234.3
[M+HCOO]- 756.36730 227.9
[M+CH3COO]- 770.38295 289.8
[M+Na-2H]- 732.34377 286.2
[M]+ 711.36855 287.7
[M]- 711.36965 287.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.