CID 11994438

Chembl444095

Structural Information

Molecular Formula
C31H37N6O6P
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]2C[C@@H](C=C2)N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C31H37N6O6P/c1-31(2,3)42-24-14-11-21(12-15-24)17-26(30(38)40-4)36-44(39,43-25-8-6-5-7-9-25)41-18-22-10-13-23(16-22)37-20-35-27-28(32)33-19-34-29(27)37/h5-15,19-20,22-23,26H,16-18H2,1-4H3,(H,36,39)(H2,32,33,34)/t22-,23+,26-,44?/m0/s1
InChIKey
ULDAVOHHUWKMLL-SNWJBKKQSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.2512 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.25848 239.8
[M+Na]+ 643.24042 239.8
[M-H]- 619.24392 247.5
[M+NH4]+ 638.28502 238.6
[M+K]+ 659.21436 238.5
[M+H-H2O]+ 603.24846 225.4
[M+HCOO]- 665.24940 258.2
[M+CH3COO]- 679.26505 265.0
[M+Na-2H]- 641.22587 238.0
[M]+ 620.25065 244.4
[M]- 620.25175 244.4
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.