CID 470149

Methyl (2s)-2-[[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C19H21N6O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OCC=C=CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3
InChI
InChI=1S/C19H21N6O5P/c1-14(19(26)28-2)24-31(27,30-15-8-4-3-5-9-15)29-11-7-6-10-25-13-23-16-17(20)21-12-22-18(16)25/h3-5,7-10,12-14H,11H2,1-2H3,(H,24,27)(H2,20,21,22)/t6?,14-,31?/m0/s1
InChIKey
ZWOUVTOOKNGCTM-CTGJNOLHSA-N
Compound name
methyl (2S)-2-[[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1311 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.13838 200.9
[M+Na]+ 467.12032 205.6
[M-H]- 443.12382 202.2
[M+NH4]+ 462.16492 206.1
[M+K]+ 483.09426 202.4
[M+H-H2O]+ 427.12836 187.4
[M+HCOO]- 489.12930 224.2
[M+CH3COO]- 503.14495 231.4
[M+Na-2H]- 465.10577 202.5
[M]+ 444.13055 205.2
[M]- 444.13165 205.2
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.