CID 3003139

247091-20-9

Structural Information

Molecular Formula
C21H25N6O6P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]\1C/C1=C/N2C=NC3=C2N=C(N=C3OC)N)OC4=CC=CC=C4
InChI
InChI=1S/C21H25N6O6P/c1-13(20(28)31-3)26-34(29,33-16-7-5-4-6-8-16)32-11-15-9-14(15)10-27-12-23-17-18(27)24-21(22)25-19(17)30-2/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,26,29)(H2,22,24,25)/b14-10-/t13-,15+,34?/m0/s1
InChIKey
HZZBERCQPKKQOG-ISBGWBEGSA-N
Compound name
methyl (2S)-2-[[[(1S,2Z)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

488.15732 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16460 217.8
[M+Na]+ 511.14654 224.3
[M-H]- 487.15004 222.6
[M+NH4]+ 506.19114 217.1
[M+K]+ 527.12048 219.1
[M+H-H2O]+ 471.15458 205.8
[M+HCOO]- 533.15552 240.2
[M+CH3COO]- 547.17117 242.7
[M+Na-2H]- 509.13199 216.8
[M]+ 488.15677 226.2
[M]- 488.15787 226.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.