CID 204132

2'-deoxytoyocamycin

Structural Information

Molecular Formula
C12H13N5O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C#N)CO)O
InChI
InChI=1S/C12H13N5O3/c13-2-6-3-17(9-1-7(19)8(4-18)20-9)12-10(6)11(14)15-5-16-12/h3,5,7-9,18-19H,1,4H2,(H2,14,15,16)/t7-,8+,9+/m0/s1
InChIKey
LUOPPZJCJZYTQK-DJLDLDEBSA-N
Compound name
4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

275.10184 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10912 158.4
[M+Na]+ 298.09106 169.6
[M-H]- 274.09456 159.0
[M+NH4]+ 293.13566 170.3
[M+K]+ 314.06500 165.0
[M+H-H2O]+ 258.09910 143.5
[M+HCOO]- 320.10004 172.6
[M+CH3COO]- 334.11569 167.8
[M+Na-2H]- 296.07651 159.4
[M]+ 275.10129 153.2
[M]- 275.10239 153.2
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