CID 513199

Chembl383883

Structural Information

Molecular Formula
C22H27N6O5P
SMILES
CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C22H27N6O5P/c1-3-31-22(29)15(2)27-34(30,33-18-7-5-4-6-8-18)32-12-16-9-10-17(11-16)28-14-26-19-20(23)24-13-25-21(19)28/h4-10,13-17H,3,11-12H2,1-2H3,(H,27,30)(H2,23,24,25)/t15-,16-,17+,34?/m0/s1
InChIKey
ZRQUDSBJTGSMDK-SPPRHVHDSA-N
Compound name
ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.17807 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.18535 207.4
[M+Na]+ 509.16729 210.3
[M-H]- 485.17079 212.3
[M+NH4]+ 504.21189 212.3
[M+K]+ 525.14123 208.6
[M+H-H2O]+ 469.17533 193.9
[M+HCOO]- 531.17627 229.8
[M+CH3COO]- 545.19192 240.4
[M+Na-2H]- 507.15274 205.9
[M]+ 486.17752 211.3
[M]- 486.17862 211.3
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.