CID 11994306

Chembl386770

Structural Information

Molecular Formula
C23H29N6O5P
SMILES
CC(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=CC=C4
InChI
InChI=1S/C23H29N6O5P/c1-15(2)19(23(30)32-3)28-35(31,34-18-7-5-4-6-8-18)33-12-16-9-10-17(11-16)29-14-27-20-21(24)25-13-26-22(20)29/h4-10,13-17,19H,11-12H2,1-3H3,(H,28,31)(H2,24,25,26)/t16-,17+,19-,35?/m0/s1
InChIKey
DEUFSLMADWBTQR-WBUVQCSPSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.1937 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20098 211.6
[M+Na]+ 523.18292 213.6
[M-H]- 499.18642 216.5
[M+NH4]+ 518.22752 215.8
[M+K]+ 539.15686 212.4
[M+H-H2O]+ 483.19096 198.3
[M+HCOO]- 545.19190 232.7
[M+CH3COO]- 559.20755 244.1
[M+Na-2H]- 521.16837 208.7
[M]+ 500.19315 215.3
[M]- 500.19425 215.3
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.