CID 510175

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

Structural Information

Molecular Formula
C36H61N7O13
SMILES
CCCCCCCCCCCCN1C(=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/C36H61N7O13/c1-5-6-7-8-9-10-11-12-13-14-16-42-32(51)23(41(4)36(42)53)20(44)19-40(3)24(31(50)38-2)29(56-34-28(49)25(46)21(18-37)54-34)30-26(47)27(48)33(55-30)43-17-15-22(45)39-35(43)52/h15,17,20-21,23-30,33-34,44,46-49H,5-14,16,18-19,37H2,1-4H3,(H,38,50)(H,39,45,52)/t20-,21+,23?,24-,25+,26-,27+,28+,29+,30?,33?,34?/m0/s1
InChIKey
LGAVPVQNPVXBOL-GZZASCIQSA-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-dodecyl-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

799.43274 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.44002 272.8
[M+Na]+ 822.42196 272.5
[M-H]- 798.42546 268.5
[M+NH4]+ 817.46656 272.5
[M+K]+ 838.39590 275.3
[M+H-H2O]+ 782.43000 257.5
[M+HCOO]- 844.43094 273.1
[M+CH3COO]- 858.44659 276.0
[M+Na-2H]- 820.40741 283.4
[M]+ 799.43219 283.8
[M]- 799.43329 283.8
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.