CID 5496263

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-pentoxy-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
C29H43N5O12
SMILES
CCCCCO[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/C29H43N5O12/c1-4-5-6-12-43-23-20(42-3)21(45-27(23)34-11-10-18(36)33-29(34)41)22(24(30)38)46-28-19(37)16(35)13-17(44-28)26(40)32-15-9-7-8-14(2)31-25(15)39/h10-11,13-16,19-23,27-28,35,37H,4-9,12H2,1-3H3,(H2,30,38)(H,31,39)(H,32,40)(H,33,36,41)/t14-,15-,16-,19-,20+,21-,22+,23+,27+,28+/m0/s1
InChIKey
HPXGEWHGEVFVAO-PATLHSGVSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-pentoxyoxolan-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

653.29083 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.29811 239.0
[M+Na]+ 676.28005 233.1
[M-H]- 652.28355 229.1
[M+NH4]+ 671.32465 234.7
[M+K]+ 692.25399 221.4
[M+H-H2O]+ 636.28809 219.9
[M+HCOO]- 698.28903 236.4
[M+CH3COO]- 712.30468 269.9
[M+Na-2H]- 674.26550 250.4
[M]+ 653.29028 244.0
[M]- 653.29138 244.0
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.