CID 513189

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-n-[(3s,7s)-7-methyl-2-oxo-azepan-3-yl]-3,4-dihydro-2h-pyran-6-carboxamide

Structural Information

Molecular Formula
C34H53N5O12
SMILES
CCCCCCCCCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCC[C@@H](NC4=O)C)O)O)OC
InChI
InChI=1S/C34H53N5O12/c1-4-5-6-7-8-9-10-11-17-48-28-25(47-3)26(50-32(28)39-16-15-23(41)38-34(39)46)27(29(35)43)51-33-24(42)21(40)18-22(49-33)31(45)37-20-14-12-13-19(2)36-30(20)44/h15-16,18-21,24-28,32-33,40,42H,4-14,17H2,1-3H3,(H2,35,43)(H,36,44)(H,37,45)(H,38,41,46)/t19-,20-,21-,24-,25+,26-,27+,28+,32+,33+/m0/s1
InChIKey
OACBPGDMWSSSIQ-QLHYZVIKSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7S)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

723.3691 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.37638 252.5
[M+Na]+ 746.35832 246.8
[M-H]- 722.36182 242.7
[M+NH4]+ 741.40292 248.2
[M+K]+ 762.33226 234.4
[M+H-H2O]+ 706.36636 233.1
[M+HCOO]- 768.36730 249.6
[M+CH3COO]- 782.38295 282.5
[M+Na-2H]- 744.34377 264.4
[M]+ 723.36855 257.8
[M]- 723.36965 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.