CID 510163

(3s)-4-({(1s,2s)-2-[(4s,3r,5r)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yloxy]-2-[(3s,4r)-5-(2,4-dioxo(1,3-dihydropyrimidinyl))-3,4-dihydroxyoxolan-2-yl]-1-(n-hexylcarbamoyl)ethyl}methylamino)-3-hydroxy-2-(methylamino)butanoic acid

Structural Information

Molecular Formula
C28H48N6O13
SMILES
CCCCCCNC(=O)[C@H]([C@H](C1[C@H]([C@H](C(O1)N2C=CC(=O)NC2=O)O)O)OC3[C@@H]([C@@H]([C@H](O3)CN)O)O)N(C)C[C@@H](C(C(=O)O)NC)O
InChI
InChI=1S/C28H48N6O13/c1-4-5-6-7-9-31-24(41)17(33(3)12-13(35)16(30-2)26(42)43)22(47-27-21(40)18(37)14(11-29)45-27)23-19(38)20(39)25(46-23)34-10-8-15(36)32-28(34)44/h8,10,13-14,16-23,25,27,30,35,37-40H,4-7,9,11-12,29H2,1-3H3,(H,31,41)(H,42,43)(H,32,36,44)/t13-,14+,16?,17-,18+,19-,20+,21+,22+,23?,25?,27?/m0/s1
InChIKey
WGBDZIYMQOUKTN-AQIDCLKFSA-N
Compound name
(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.32794 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.33522 256.2
[M+Na]+ 699.31716 254.5
[M-H]- 675.32066 254.3
[M+NH4]+ 694.36176 256.8
[M+K]+ 715.29110 259.2
[M+H-H2O]+ 659.32520 240.9
[M+HCOO]- 721.32614 257.7
[M+CH3COO]- 735.34179 261.0
[M+Na-2H]- 697.30261 276.4
[M]+ 676.32739 273.0
[M]- 676.32849 273.0
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.