CID 495475

Nsc655523

Structural Information

Molecular Formula
C11H13N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](C3=O)CO)CO)N
InChI
InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)8-5(1-17)6(2-18)9(8)19/h3-6,8,17-18H,1-2H2,(H2,12,13,14)/t5-,6-,8+/m1/s1
InChIKey
RPFJIMCRIOXOMP-JKMUOGBPSA-N
Compound name
(2S,3R,4S)-2-(6-aminopurin-9-yl)-3,4-bis(hydroxymethyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.10184 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10912 160.8
[M+Na]+ 286.09106 169.9
[M-H]- 262.09456 161.3
[M+NH4]+ 281.13566 167.1
[M+K]+ 302.06500 168.4
[M+H-H2O]+ 246.09910 146.7
[M+HCOO]- 308.10004 177.4
[M+CH3COO]- 322.11569 198.0
[M+Na-2H]- 284.07651 163.1
[M]+ 263.10129 170.0
[M]- 263.10239 170.0
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.