CID 513565

Chembl316517

Structural Information

Molecular Formula
C29H38N4O11
SMILES
CCCCCCC1=CC=C(C=C1)NC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C29H38N4O11/c1-3-4-5-6-7-15-8-10-16(11-9-15)31-26(39)18-14-17(34)20(36)28(42-18)44-24(25(30)38)23-22(41-2)21(37)27(43-23)33-13-12-19(35)32-29(33)40/h8-14,17,20-24,27-28,34,36-37H,3-7H2,1-2H3,(H2,30,38)(H,31,39)(H,32,35,40)/t17-,20-,21+,22-,23-,24+,27+,28+/m0/s1
InChIKey
NPVMIXRRVPNVKO-ROSODZLYSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(4-hexylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2537 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26098 242.5
[M+Na]+ 641.24292 245.3
[M-H]- 617.24642 238.6
[M+NH4]+ 636.28752 243.6
[M+K]+ 657.21686 241.7
[M+H-H2O]+ 601.25096 227.7
[M+HCOO]- 663.25190 245.1
[M+CH3COO]- 677.26755 265.9
[M+Na-2H]- 639.22837 260.2
[M]+ 618.25315 258.5
[M]- 618.25425 258.5
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.