CID 452770

3'bunhda

Structural Information

Molecular Formula
C14H22N6O3
SMILES
CCCCN[C@@H]1[C@H](O[C@H]([C@H]1O)N2C=NC3=C(N=CN=C32)N)CO
InChI
InChI=1S/C14H22N6O3/c1-2-3-4-16-9-8(5-21)23-14(11(9)22)20-7-19-10-12(15)17-6-18-13(10)20/h6-9,11,14,16,21-22H,2-5H2,1H3,(H2,15,17,18)/t8-,9-,11+,14-/m1/s1
InChIKey
IPFAIEGUVIJGOH-AOGLXQGOSA-N
Compound name
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-(butylamino)-5-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.17532 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18260 174.3
[M+Na]+ 345.16454 182.5
[M-H]- 321.16804 175.8
[M+NH4]+ 340.20914 184.9
[M+K]+ 361.13848 178.7
[M+H-H2O]+ 305.17258 165.5
[M+HCOO]- 367.17352 191.4
[M+CH3COO]- 381.18917 208.6
[M+Na-2H]- 343.14999 175.3
[M]+ 322.17477 175.5
[M]- 322.17587 175.5
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.