CID 510148

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

Structural Information

Molecular Formula
C35H55N5O11
SMILES
CCCCCCCCCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@@H](C[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCC[C@H](NC4=O)C)O)O)C(=O)N)OC
InChI
InChI=1S/C35H55N5O11/c1-4-5-6-7-8-9-10-11-17-49-30-29(48-3)28(51-34(30)40-16-15-26(42)39-35(40)47)21(31(36)44)18-24-27(43)23(41)19-25(50-24)33(46)38-22-14-12-13-20(2)37-32(22)45/h15-16,19-24,27-30,34,41,43H,4-14,17-18H2,1-3H3,(H2,36,44)(H,37,45)(H,38,46)(H,39,42,47)/t20-,21-,22+,23+,24-,27+,28-,29-,30-,34-/m1/s1
InChIKey
ZFWBRFPHLLTICJ-NGXBFPLYSA-N
Compound name
(2R,3S,4S)-2-[(2R)-3-amino-2-[(2R,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-3-oxopropyl]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.38983 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.39711 253.4
[M+Na]+ 744.37905 248.1
[M-H]- 720.38255 243.7
[M+NH4]+ 739.42365 249.2
[M+K]+ 760.35299 235.4
[M+H-H2O]+ 704.38709 233.8
[M+HCOO]- 766.38803 250.6
[M+CH3COO]- 780.40368 282.7
[M+Na-2H]- 742.36450 265.7
[M]+ 721.38928 259.6
[M]- 721.39038 259.6
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.