CID 3003711

L-alanine, n-[[[(2z)-2-[[2-amino-6-(cyclopropylamino)-9h-purin-9-yl]methylene]cyclopropyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C23H28N7O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OCC\1C/C1=C/N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5
InChI
InChI=1S/C23H28N7O5P/c1-14(22(31)33-2)29-36(32,35-18-6-4-3-5-7-18)34-12-16-10-15(16)11-30-13-25-19-20(26-17-8-9-17)27-23(24)28-21(19)30/h3-7,11,13-14,16-17H,8-10,12H2,1-2H3,(H,29,32)(H3,24,26,27,28)/b15-11-/t14-,16?,36?/m0/s1
InChIKey
XUVKWAUFACEHJG-PCJLDQGTSA-N
Compound name
methyl (2S)-2-[[[(2Z)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

513.18896 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.19624 224.2
[M+Na]+ 536.17818 228.4
[M-H]- 512.18168 230.2
[M+NH4]+ 531.22278 217.9
[M+K]+ 552.15212 221.7
[M+H-H2O]+ 496.18622 215.2
[M+HCOO]- 558.18716 244.1
[M+CH3COO]- 572.20281 250.4
[M+Na-2H]- 534.16363 221.4
[M]+ 513.18841 230.6
[M]- 513.18951 230.6
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.