CID 513543

Chembl317088

Structural Information

Molecular Formula
C23H28N4O11S
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=CS3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H28N4O11S/c1-35-16-15(31)21(27-7-5-13(29)26-23(27)34)37-17(16)18(19(24)32)38-22-14(30)11(28)9-12(36-22)20(33)25-6-4-10-3-2-8-39-10/h2-3,5,7-9,11,14-18,21-22,28,30-31H,4,6H2,1H3,(H2,24,32)(H,25,33)(H,26,29,34)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
KFBHVUQOWCZOEX-KQSVRIFWSA-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-thiophen-2-ylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

568.1475 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.15478 231.3
[M+Na]+ 591.13672 235.6
[M-H]- 567.14022 228.7
[M+NH4]+ 586.18132 233.4
[M+K]+ 607.11066 236.2
[M+H-H2O]+ 551.14476 217.6
[M+HCOO]- 613.14570 235.0
[M+CH3COO]- 627.16135 250.0
[M+Na-2H]- 589.12217 244.5
[M]+ 568.14695 249.0
[M]- 568.14805 249.0
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