CID 11824

Toyocamycin

Structural Information

Molecular Formula
C12H13N5O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N
InChI
InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKey
XOKJUSAYZUAMGJ-WOUKDFQISA-N
Compound name
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

144
References

1175
Patents

291.09674 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10402 162.2
[M+Na]+ 314.08596 173.3
[M-H]- 290.08946 162.1
[M+NH4]+ 309.13056 173.0
[M+K]+ 330.05990 168.9
[M+H-H2O]+ 274.09400 147.8
[M+HCOO]- 336.09494 175.2
[M+CH3COO]- 350.11059 171.1
[M+Na-2H]- 312.07141 162.3
[M]+ 291.09619 157.0
[M]- 291.09729 157.0
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.