CID 5496359

Cf1647

Structural Information

Molecular Formula
C27H36N7O5P
SMILES
CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5
InChI
InChI=1S/C27H36N7O5P/c1-3-4-14-37-26(35)18(2)33-40(36,39-22-8-6-5-7-9-22)38-16-19-10-13-21(15-19)34-17-29-23-24(30-20-11-12-20)31-27(28)32-25(23)34/h5-10,13,17-21H,3-4,11-12,14-16H2,1-2H3,(H,33,36)(H3,28,30,31,32)/t18-,19+,21-,40?/m0/s1
InChIKey
WMPJSXMAIRTPIN-NIIJZQCQSA-N
Compound name
butyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.2515 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.25878 225.6
[M+Na]+ 592.24072 228.0
[M-H]- 568.24422 232.9
[M+NH4]+ 587.28532 222.9
[M+K]+ 608.21466 223.0
[M+H-H2O]+ 552.24876 213.9
[M+HCOO]- 614.24970 247.5
[M+CH3COO]- 628.26535 259.4
[M+Na-2H]- 590.22617 222.8
[M]+ 569.25095 231.7
[M]- 569.25205 231.7
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.