CID 510177

(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-(1-hexadecyl-3-methyl-2,5-dioxo-imidazolidin-4-yl)-2-hydroxy-ethyl]-methyl-amino]-n-methyl-propanamide

Structural Information

Molecular Formula
C40H69N7O13
SMILES
CCCCCCCCCCCCCCCCN1C(=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/C40H69N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-46-36(55)27(45(4)40(46)57)24(48)23-44(3)28(35(54)42-2)33(60-38-32(53)29(50)25(22-41)58-38)34-30(51)31(52)37(59-34)47-21-19-26(49)43-39(47)56/h19,21,24-25,27-34,37-38,48,50-53H,5-18,20,22-23,41H2,1-4H3,(H,42,54)(H,43,49,56)/t24-,25+,27?,28-,29+,30-,31+,32+,33+,34?,37?,38?/m0/s1
InChIKey
YGHBDYGBJZXAJJ-DBYZHPLKSA-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-(1-hexadecyl-3-methyl-2,5-dioxoimidazolidin-4-yl)-2-hydroxyethyl]-methylamino]-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.49536 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.50264 284.1
[M+Na]+ 878.48458 283.9
[M-H]- 854.48808 279.9
[M+NH4]+ 873.52918 283.8
[M+K]+ 894.45852 286.1
[M+H-H2O]+ 838.49262 268.5
[M+HCOO]- 900.49356 284.2
[M+CH3COO]- 914.50921 286.8
[M+Na-2H]- 876.47003 295.1
[M]+ 855.49481 295.2
[M]- 855.49591 295.2
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.