CID 5496356

Cf1620

Structural Information

Molecular Formula
C24H29ClN7O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H29ClN7O5P/c1-14(23(33)35-2)31-38(34,37-19-9-4-16(25)5-10-19)36-12-15-3-8-18(11-15)32-13-27-20-21(28-17-6-7-17)29-24(26)30-22(20)32/h3-5,8-10,13-15,17-18H,6-7,11-12H2,1-2H3,(H,31,34)(H3,26,28,29,30)/t14-,15+,18-,38?/m0/s1
InChIKey
GZNWDKPYFYEEDJ-JCICXLIHSA-N
Compound name
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.16565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17293 219.7
[M+Na]+ 584.15487 224.8
[M-H]- 560.15837 227.7
[M+NH4]+ 579.19947 218.5
[M+K]+ 600.12881 219.2
[M+H-H2O]+ 544.16291 208.8
[M+HCOO]- 606.16385 238.2
[M+CH3COO]- 620.17950 255.7
[M+Na-2H]- 582.14032 217.2
[M]+ 561.16510 227.6
[M]- 561.16620 227.6
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.