CID 513529

Chembl96048

Structural Information

Molecular Formula
C25H30N4O11
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCCC3=CC=CC=C3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C25H30N4O11/c1-37-18-17(33)23(29-10-8-15(31)28-25(29)36)39-19(18)20(21(26)34)40-24-16(32)13(30)11-14(38-24)22(35)27-9-7-12-5-3-2-4-6-12/h2-6,8,10-11,13,16-20,23-24,30,32-33H,7,9H2,1H3,(H2,26,34)(H,27,35)(H,28,31,36)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
LPUQWSZBEQMWCN-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-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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 230.8
[M+Na]+ 585.18032 233.2
[M-H]- 561.18382 226.5
[M+NH4]+ 580.22492 231.6
[M+K]+ 601.15426 230.5
[M+H-H2O]+ 545.18836 215.8
[M+HCOO]- 607.18930 233.4
[M+CH3COO]- 621.20495 253.3
[M+Na-2H]- 583.16577 247.6
[M]+ 562.19055 246.0
[M]- 562.19165 246.0
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

patents stripe