CID 510176

(2s,3r)-3-[(3r,4s,5r)-5-(aminomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-3-[(3s,4r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-[[(2s)-2-hydroxy-2-(3-methyl-2,5-dioxo-1-tetradecyl-imidazolidin-4-yl)ethyl]-methyl-amino]-n-methyl-propanamide

Structural Information

Molecular Formula
C38H65N7O13
SMILES
CCCCCCCCCCCCCCN1C(=O)C(N(C1=O)C)[C@H](CN(C)[C@@H]([C@H](C2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)OC4[C@@H]([C@@H]([C@H](O4)CN)O)O)C(=O)NC)O
InChI
InChI=1S/C38H65N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-44-34(53)25(43(4)38(44)55)22(46)21-42(3)26(33(52)40-2)31(58-36-30(51)27(48)23(20-39)56-36)32-28(49)29(50)35(57-32)45-19-17-24(47)41-37(45)54/h17,19,22-23,25-32,35-36,46,48-51H,5-16,18,20-21,39H2,1-4H3,(H,40,52)(H,41,47,54)/t22-,23+,25?,26-,27+,28-,29+,30+,31+,32?,35?,36?/m0/s1
InChIKey
HRGRHPCKRXPUKL-HJZZHFDBSA-N
Compound name
(2S,3R)-3-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[[(2S)-2-hydroxy-2-(3-methyl-2,5-dioxo-1-tetradecylimidazolidin-4-yl)ethyl]-methylamino]-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.46405 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.47133 278.4
[M+Na]+ 850.45327 278.3
[M-H]- 826.45677 274.2
[M+NH4]+ 845.49787 278.2
[M+K]+ 866.42721 280.7
[M+H-H2O]+ 810.46131 263.0
[M+HCOO]- 872.46225 278.7
[M+CH3COO]- 886.47790 281.4
[M+Na-2H]- 848.43872 289.3
[M]+ 827.46350 289.6
[M]- 827.46460 289.6
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.