CID 11994690

Chembl215202

Structural Information

Molecular Formula
C23H29N6O5PS
SMILES
COC(=O)[C@H](CCSC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C23H29N6O5PS/c1-32-23(30)19(10-11-36-2)28-35(31,34-18-6-4-3-5-7-18)33-13-16-8-9-17(12-16)29-15-27-20-21(24)25-14-26-22(20)29/h3-9,14-17,19H,10-13H2,1-2H3,(H,28,31)(H2,24,25,26)/t16-,17+,19-,35?/m0/s1
InChIKey
WMNSTIAQLIODGI-WBUVQCSPSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.1658 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17308 215.1
[M+Na]+ 555.15502 218.1
[M-H]- 531.15852 219.9
[M+NH4]+ 550.19962 219.2
[M+K]+ 571.12896 215.8
[M+H-H2O]+ 515.16306 202.8
[M+HCOO]- 577.16400 233.3
[M+CH3COO]- 591.17965 246.3
[M+Na-2H]- 553.14047 212.4
[M]+ 532.16525 221.7
[M]- 532.16635 221.7
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.