CID 513545

Chembl319391

Structural Information

Molecular Formula
C25H30N4O11
SMILES
CC1=CC=CC=C1CNC(=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/C25H30N4O11/c1-11-5-3-4-6-12(11)10-27-22(35)14-9-13(30)16(32)24(38-14)40-20(21(26)34)19-18(37-2)17(33)23(39-19)29-8-7-15(31)28-25(29)36/h3-9,13,16-20,23-24,30,32-33H,10H2,1-2H3,(H2,26,34)(H,27,35)(H,28,31,36)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
KGPFZUXLGLYHJX-YEHZMZNXSA-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]-3,4-dihydroxy-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

562.1911 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.19838 231.1
[M+Na]+ 585.18032 233.8
[M-H]- 561.18382 227.1
[M+NH4]+ 580.22492 232.1
[M+K]+ 601.15426 230.7
[M+H-H2O]+ 545.18836 216.6
[M+HCOO]- 607.18930 233.9
[M+CH3COO]- 621.20495 254.9
[M+Na-2H]- 583.16577 248.4
[M]+ 562.19055 246.8
[M]- 562.19165 246.8
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

patents stripe