CID 5742890

(3r,4s,5r)-2-[amino(butyl)[?]yl]-5-(hydroxymethyl)-2-methyl-tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C17H24N6O4
SMILES
CCCCN1C2=NC=NC3=C2C(=CN3C4([C@@H]([C@@H]([C@H](O4)CO)O)O)C)C(=N1)N
InChI
InChI=1S/C17H24N6O4/c1-3-4-5-23-16-11-9(14(18)21-23)6-22(15(11)19-8-20-16)17(2)13(26)12(25)10(7-24)27-17/h6,8,10,12-13,24-26H,3-5,7H2,1-2H3,(H2,18,21)/t10-,12-,13-,17?/m1/s1
InChIKey
AKXJRLBDEHNYRL-VGWNDNRCSA-N
Compound name
(3R,4S,5R)-2-(5-amino-7-butyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.1859 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19318 190.3
[M+Na]+ 399.17512 200.4
[M-H]- 375.17862 190.0
[M+NH4]+ 394.21972 200.5
[M+K]+ 415.14906 195.8
[M+H-H2O]+ 359.18316 182.2
[M+HCOO]- 421.18410 200.9
[M+CH3COO]- 435.19975 198.5
[M+Na-2H]- 397.16057 190.3
[M]+ 376.18535 193.9
[M]- 376.18645 193.9
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

No patent data available for this compound.