CID 52940216

Toyocamycin phosphate

Structural Information

Molecular Formula
C12H14N5O7P
SMILES
C1=C(C2=C(N=CN=C2N1[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N)C#N
InChI
InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t6-,8-,9-,12+/m1/s1
InChIKey
GLYAMNXJUPATCT-PPSWKLDYSA-N
Compound name
[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

371.06308 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07036 173.7
[M+Na]+ 394.05230 182.1
[M-H]- 370.05580 171.4
[M+NH4]+ 389.09690 180.7
[M+K]+ 410.02624 180.5
[M+H-H2O]+ 354.06034 157.9
[M+HCOO]- 416.06128 188.6
[M+CH3COO]- 430.07693 218.8
[M+Na-2H]- 392.03775 172.6
[M]+ 371.06253 169.5
[M]- 371.06363 169.5
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.