CID 11615884

Deazaneplanocin a

Structural Information

Molecular Formula
C12H14N4O3
SMILES
C1=CN(C2=NC=NC(=C21)N)[C@@H]3C=C([C@H]([C@H]3O)O)CO
InChI
InChI=1S/C12H14N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-3,5,8-10,17-19H,4H2,(H2,13,14,15)/t8-,9-,10+/m1/s1
InChIKey
LNNHUAXCDFXQNM-BBBLOLIVSA-N
Compound name
(1S,2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

126
Patents

262.1066 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11388 156.5
[M+Na]+ 285.09582 167.0
[M-H]- 261.09932 158.0
[M+NH4]+ 280.14042 171.9
[M+K]+ 301.06976 162.0
[M+H-H2O]+ 245.10386 149.3
[M+HCOO]- 307.10480 175.5
[M+CH3COO]- 321.12045 167.9
[M+Na-2H]- 283.08127 158.1
[M]+ 262.10605 156.2
[M]- 262.10715 156.2
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

patents stripe