CID 3044933

Adenosine-5'-(n-propyl)carboxamide

Structural Information

Molecular Formula
C13H18N6O4
SMILES
CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
InChIKey
UQGKLARJCHZHSS-QRIDJOKKSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

322.13895 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14623 172.7
[M+Na]+ 345.12817 181.0
[M-H]- 321.13167 174.6
[M+NH4]+ 340.17277 183.0
[M+K]+ 361.10211 178.2
[M+H-H2O]+ 305.13621 164.2
[M+HCOO]- 367.13715 189.5
[M+CH3COO]- 381.15280 207.8
[M+Na-2H]- 343.11362 173.2
[M]+ 322.13840 173.5
[M]- 322.13950 173.5
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