CID 3011155

Nelarabine

Structural Information

Molecular Formula
C11H15N5O5
SMILES
COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
InChIKey
IXOXBSCIXZEQEQ-UHTZMRCNSA-N
Compound name
(2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

192
References

39237
Patents

297.10733 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11461 164.6
[M+Na]+ 320.09655 174.9
[M-H]- 296.10005 165.6
[M+NH4]+ 315.14115 175.8
[M+K]+ 336.07049 172.3
[M+H-H2O]+ 280.10459 157.1
[M+HCOO]- 342.10553 180.3
[M+CH3COO]- 356.12118 198.5
[M+Na-2H]- 318.08200 165.3
[M]+ 297.10678 166.8
[M]- 297.10788 166.8
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