CID 513535

Chembl318182

Structural Information

Molecular Formula
C25H29FN4O11
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=C(C=C3)F)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C25H29FN4O11/c1-38-18-17(34)23(30-9-7-15(32)29-25(30)37)40-19(18)20(21(27)35)41-24-16(33)13(31)10-14(39-24)22(36)28-8-6-11-2-4-12(26)5-3-11/h2-5,7,9-10,13,16-20,23-24,31,33-34H,6,8H2,1H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
KTLDMFAHNVKWES-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-(4-fluorophenyl)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

580.1817 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18898 235.3
[M+Na]+ 603.17092 237.9
[M-H]- 579.17442 231.3
[M+NH4]+ 598.21552 236.3
[M+K]+ 619.14486 234.7
[M+H-H2O]+ 563.17896 220.6
[M+HCOO]- 625.17990 238.0
[M+CH3COO]- 639.19555 257.3
[M+Na-2H]- 601.15637 252.4
[M]+ 580.18115 250.8
[M]- 580.18225 250.8
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