CID 3045028

Brn 0588679

Structural Information

Molecular Formula
C16H20N6O4
SMILES
C=CCN(CC=C)C(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C16H20N6O4/c1-3-5-21(6-4-2)15(25)12-10(23)11(24)16(26-12)22-8-20-9-13(17)18-7-19-14(9)22/h3-4,7-8,10-12,16,23-24H,1-2,5-6H2,(H2,17,18,19)/t10-,11+,12-,16+/m0/s1
InChIKey
IECBMMQAIFSRTH-MEQWQQMJSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-bis(prop-2-enyl)oxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1546 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16188 184.9
[M+Na]+ 383.14382 192.5
[M-H]- 359.14732 187.8
[M+NH4]+ 378.18842 194.1
[M+K]+ 399.11776 189.3
[M+H-H2O]+ 343.15186 176.0
[M+HCOO]- 405.15280 201.5
[M+CH3COO]- 419.16845 218.2
[M+Na-2H]- 381.12927 183.2
[M]+ 360.15405 186.5
[M]- 360.15515 186.5
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.