CID 175228

Neplanocin f

Structural Information

Molecular Formula
C11H13N5O3
SMILES
C1=C([C@@H]([C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)O)CO
InChI
InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)8-6(18)1-5(2-17)9(8)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8+,9+/m1/s1
InChIKey
QTTPSWNJDDVBIP-YEPSODPASA-N
Compound name
(1R,2S,3S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)cyclopent-4-ene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

263.10184 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10912 156.8
[M+Na]+ 286.09106 167.7
[M-H]- 262.09456 157.2
[M+NH4]+ 281.13566 170.8
[M+K]+ 302.06500 162.8
[M+H-H2O]+ 246.09910 149.1
[M+HCOO]- 308.10004 174.7
[M+CH3COO]- 322.11569 167.9
[M+Na-2H]- 284.07651 158.7
[M]+ 263.10129 156.6
[M]- 263.10239 156.6
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