CID 513539

Chembl319731

Structural Information

Molecular Formula
C25H28Cl2N4O11
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=C(C=C(C=C3)Cl)Cl)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C25H28Cl2N4O11/c1-39-18-17(35)23(31-7-5-15(33)30-25(31)38)41-19(18)20(21(28)36)42-24-16(34)13(32)9-14(40-24)22(37)29-6-4-10-2-3-11(26)8-12(10)27/h2-3,5,7-9,13,16-20,23-24,32,34-35H,4,6H2,1H3,(H2,28,36)(H,29,37)(H,30,33,38)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
LNLDSSFUPXRBRJ-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]-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

630.11316 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.12044 212.4
[M+Na]+ 653.10238 216.1
[M-H]- 629.10588 209.3
[M+NH4]+ 648.14698 214.1
[M+K]+ 669.07632 212.6
[M+H-H2O]+ 613.11042 199.5
[M+HCOO]- 675.11136 216.3
[M+CH3COO]- 689.12701 262.5
[M+Na-2H]- 651.08783 233.0
[M]+ 630.11261 228.5
[M]- 630.11371 228.5
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

patents stripe