CID 510161

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

Structural Information

Molecular Formula
C23H38N6O13
SMILES
CNC([C@H](CN(C)[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)C(=O)NC)O)C(=O)O
InChI
InChI=1S/C23H38N6O13/c1-25-11(21(37)38)8(30)7-28(3)12(19(36)26-2)17(42-22-16(35)13(32)9(6-24)40-22)18-14(33)15(34)20(41-18)29-5-4-10(31)27-23(29)39/h4-5,8-9,11-18,20,22,25,30,32-35H,6-7,24H2,1-3H3,(H,26,36)(H,37,38)(H,27,31,39)/t8-,9+,11?,12-,13+,14-,15+,16+,17+,18?,20?,22?/m0/s1
InChIKey
STGJFQUHERNECA-HBJJLVRASA-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-(methylamino)-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

606.2497 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25698 241.7
[M+Na]+ 629.23892 239.9
[M-H]- 605.24242 239.7
[M+NH4]+ 624.28352 242.3
[M+K]+ 645.21286 245.3
[M+H-H2O]+ 589.24696 226.7
[M+HCOO]- 651.24790 243.5
[M+CH3COO]- 665.26355 247.1
[M+Na-2H]- 627.22437 261.4
[M]+ 606.24915 258.4
[M]- 606.25025 258.4
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.