CID 5742893

Acetamide, n-[1-(1-deoxy-a-d-psicofuranosyl)-1,5-dihydro-5-(2-hydroxyethyl)-1,4,5,6,8-pentaazaacenaphthylen-3-yl]-

Structural Information

Molecular Formula
C17H22N6O6
SMILES
CC(=O)NC1=NN(C2=NC=NC3=C2C1=CN3C4([C@@H]([C@@H]([C@H](O4)CO)O)O)C)CCO
InChI
InChI=1S/C17H22N6O6/c1-8(26)20-14-9-5-22(17(2)13(28)12(27)10(6-25)29-17)15-11(9)16(19-7-18-15)23(21-14)3-4-24/h5,7,10,12-13,24-25,27-28H,3-4,6H2,1-2H3,(H,20,21,26)/t10-,12-,13-,17?/m1/s1
InChIKey
GALPYFMFEHWJND-VGWNDNRCSA-N
Compound name
N-[2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-7-(2-hydroxyethyl)-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1601 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16738 193.9
[M+Na]+ 429.14932 202.7
[M-H]- 405.15282 193.1
[M+NH4]+ 424.19392 202.0
[M+K]+ 445.12326 199.5
[M+H-H2O]+ 389.15736 186.4
[M+HCOO]- 451.15830 203.0
[M+CH3COO]- 465.17395 201.3
[M+Na-2H]- 427.13477 194.3
[M]+ 406.15955 198.1
[M]- 406.16065 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.