CID 513518

Chembl319513

Structural Information

Molecular Formula
C23H34N4O11
SMILES
CCCCCCNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C23H34N4O11/c1-3-4-5-6-8-25-20(33)12-10-11(28)14(30)22(36-12)38-18(19(24)32)17-16(35-2)15(31)21(37-17)27-9-7-13(29)26-23(27)34/h7,9-11,14-18,21-22,28,30-31H,3-6,8H2,1-2H3,(H2,24,32)(H,25,33)(H,26,29,34)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
JUKIXJJJASYXQF-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]-N-hexyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

542.2224 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22968 224.2
[M+Na]+ 565.21162 228.7
[M-H]- 541.21512 222.3
[M+NH4]+ 560.25622 227.8
[M+K]+ 581.18556 225.9
[M+H-H2O]+ 525.21966 214.5
[M+HCOO]- 587.22060 229.6
[M+CH3COO]- 601.23625 250.6
[M+Na-2H]- 563.19707 244.5
[M]+ 542.22185 238.2
[M]- 542.22295 238.2
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