CID 11994435

Chembl385464

Structural Information

Molecular Formula
C24H31N6O5P
SMILES
CC[C@H](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/C24H31N6O5P/c1-4-16(2)20(24(31)33-3)29-36(32,35-19-8-6-5-7-9-19)34-13-17-10-11-18(12-17)30-15-28-21-22(25)26-14-27-23(21)30/h5-11,14-18,20H,4,12-13H2,1-3H3,(H,29,32)(H2,25,26,27)/t16-,17-,18+,20-,36?/m0/s1
InChIKey
BKPOTRBYTSURCU-RCDLVGANSA-N
Compound name
methyl (2S,3S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.20935 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.21663 215.8
[M+Na]+ 537.19857 217.4
[M-H]- 513.20207 220.5
[M+NH4]+ 532.24317 219.5
[M+K]+ 553.17251 216.0
[M+H-H2O]+ 497.20661 202.3
[M+HCOO]- 559.20755 236.5
[M+CH3COO]- 573.22320 246.9
[M+Na-2H]- 535.18402 212.5
[M]+ 514.20880 219.8
[M]- 514.20990 219.8
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.