CID 133612

81129-37-5

Structural Information

Molecular Formula
C15H27N4O2
SMILES
CCCC[C@@H](C)[N+]1(C=NC2=C1NC=N[C@H]2CO)C[C@H](C)O
InChI
InChI=1S/C15H27N4O2/c1-4-5-6-11(2)19(7-12(3)21)10-18-14-13(8-20)16-9-17-15(14)19/h9-13,20-21H,4-8H2,1-3H3,(H,16,17)/q+1/t11-,12+,13+,19?/m1/s1
InChIKey
UTAMZZDMMJLQCH-ONFYGKLOSA-N
Compound name
(2S)-1-[(6R)-9-[(2R)-hexan-2-yl]-6-(hydroxymethyl)-3,6-dihydropurin-9-ium-9-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.2134 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.22068 170.0
[M+Na]+ 318.20262 180.6
[M+NH4]+ 313.24722 177.1
[M+K]+ 334.17656 176.8
[M-H]- 294.20612 168.9
[M+Na-2H]- 316.18807 173.0
[M]+ 295.21285 171.2
[M]- 295.21395 171.2
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.