CID 135434126

Methyl (2s)-2-[[[(2z)-2-[(2-amino-6-hydroxy-purin-9-yl)methylene]cyclopropyl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H23N6O6P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OCC\1C/C1=C/N2C=NC3=C2N=C(NC3=O)N)OC4=CC=CC=C4
InChI
InChI=1S/C20H23N6O6P/c1-12(19(28)30-2)25-33(29,32-15-6-4-3-5-7-15)31-10-14-8-13(14)9-26-11-22-16-17(26)23-20(21)24-18(16)27/h3-7,9,11-12,14H,8,10H2,1-2H3,(H,25,29)(H3,21,23,24,27)/b13-9-/t12-,14?,33?/m0/s1
InChIKey
LMXWPGTWFZEESV-QUADACEYSA-N
Compound name
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

474.14166 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.14894 212.3
[M+Na]+ 497.13088 219.1
[M-H]- 473.13438 216.1
[M+NH4]+ 492.17548 211.6
[M+K]+ 513.10482 212.9
[M+H-H2O]+ 457.13892 200.9
[M+HCOO]- 519.13986 233.9
[M+CH3COO]- 533.15551 237.5
[M+Na-2H]- 495.11633 211.5
[M]+ 474.14111 218.1
[M]- 474.14221 218.1
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

No patent data available for this compound.