CID 5496368

Cf1687

Structural Information

Molecular Formula
C29H40N7O5P
SMILES
C[C@@H](C(=O)OCCC(C)(C)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/C29H40N7O5P/c1-19(27(37)39-15-14-29(2,3)4)35-42(38,41-23-8-6-5-7-9-23)40-17-20-10-13-22(16-20)36-18-31-24-25(32-21-11-12-21)33-28(30)34-26(24)36/h5-10,13,18-22H,11-12,14-17H2,1-4H3,(H,35,38)(H3,30,32,33,34)/t19-,20+,22-,42?/m0/s1
InChIKey
PSYUGGQQAGULHE-YKQNOKELSA-N
Compound name
3,3-dimethylbutyl (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

597.28284 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.29012 235.0
[M+Na]+ 620.27206 236.6
[M-H]- 596.27556 242.4
[M+NH4]+ 615.31666 231.4
[M+K]+ 636.24600 232.3
[M+H-H2O]+ 580.28010 224.0
[M+HCOO]- 642.28104 254.6
[M+CH3COO]- 656.29669 264.5
[M+Na-2H]- 618.25751 233.1
[M]+ 597.28229 241.1
[M]- 597.28339 241.1
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.