CID 513516

Chembl98294

Structural Information

Molecular Formula
C22H32N4O11
SMILES
CCCCN(C)C(=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/C22H32N4O11/c1-4-5-7-25(2)19(32)11-9-10(27)13(29)21(35-11)37-17(18(23)31)16-15(34-3)14(30)20(36-16)26-8-6-12(28)24-22(26)33/h6,8-10,13-17,20-21,27,29-30H,4-5,7H2,1-3H3,(H2,23,31)(H,24,28,33)/t10-,13-,14+,15-,16-,17+,20+,21+/m0/s1
InChIKey
LNVVUICUMNNURE-ALFLYZSGSA-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-butyl-3,4-dihydroxy-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

528.2068 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.21408 219.6
[M+Na]+ 551.19602 220.9
[M-H]- 527.19952 224.1
[M+NH4]+ 546.24062 218.0
[M+K]+ 567.16996 223.5
[M+H-H2O]+ 511.20406 210.3
[M+HCOO]- 573.20500 228.3
[M+CH3COO]- 587.22065 250.4
[M+Na-2H]- 549.18147 243.6
[M]+ 528.20625 239.0
[M]- 528.20735 239.0
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