CID 510162

(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-ethylcarbamoyl)ethyl}methylamino)-3-hydroxy-2-(methylamino)butanoic acid

Structural Information

Molecular Formula
C24H40N6O13
SMILES
CCNC(=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/C24H40N6O13/c1-4-27-20(37)13(29(3)8-9(31)12(26-2)22(38)39)18(43-23-17(36)14(33)10(7-25)41-23)19-15(34)16(35)21(42-19)30-6-5-11(32)28-24(30)40/h5-6,9-10,12-19,21,23,26,31,33-36H,4,7-8,25H2,1-3H3,(H,27,37)(H,38,39)(H,28,32,40)/t9-,10+,12?,13-,14+,15-,16+,17+,18+,19?,21?,23?/m0/s1
InChIKey
WYDPQKPTTVIMGG-ZOMOLORNSA-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-(ethylamino)-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

620.2653 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27258 244.6
[M+Na]+ 643.25452 242.8
[M-H]- 619.25802 242.6
[M+NH4]+ 638.29912 245.2
[M+K]+ 659.22846 248.1
[M+H-H2O]+ 603.26256 229.6
[M+HCOO]- 665.26350 246.3
[M+CH3COO]- 679.27915 249.9
[M+Na-2H]- 641.23997 264.4
[M]+ 620.26475 261.3
[M]- 620.26585 261.3
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.