CID 11994566

Chembl215253

Structural Information

Molecular Formula
C21H24ClN6O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H24ClN6O5P/c1-13(21(29)31-2)27-34(30,33-17-7-4-15(22)5-8-17)32-10-14-3-6-16(9-14)28-12-26-18-19(23)24-11-25-20(18)28/h3-8,11-14,16H,9-10H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,14-,16+,34?/m0/s1
InChIKey
NKXMVBCPXSVVQN-OHQIZVKCSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.12344 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.13072 209.5
[M+Na]+ 529.11266 214.5
[M-H]- 505.11616 215.0
[M+NH4]+ 524.15726 214.9
[M+K]+ 545.08660 211.8
[M+H-H2O]+ 489.12070 196.6
[M+HCOO]- 551.12164 227.7
[M+CH3COO]- 565.13729 242.2
[M+Na-2H]- 527.09811 207.5
[M]+ 506.12289 215.9
[M]- 506.12399 215.9
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.