CID 5496377

Cf1721

Structural Information

Molecular Formula
C29H40N7O5P
SMILES
C[C@@H](C(=O)OCCCC(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(2)8-7-15-39-28(37)20(3)35-42(38,41-24-9-5-4-6-10-24)40-17-21-11-14-23(16-21)36-18-31-25-26(32-22-12-13-22)33-29(30)34-27(25)36/h4-6,9-11,14,18-23H,7-8,12-13,15-17H2,1-3H3,(H,35,38)(H3,30,32,33,34)/t20-,21+,23-,42?/m0/s1
InChIKey
JCQVDTKRYZMQTQ-PMQRDCNISA-N
Compound name
4-methylpentyl (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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.29012 232.3
[M+Na]+ 620.27206 233.4
[M-H]- 596.27556 239.4
[M+NH4]+ 615.31666 228.4
[M+K]+ 636.24600 228.8
[M+H-H2O]+ 580.28010 220.7
[M+HCOO]- 642.28104 252.7
[M+CH3COO]- 656.29669 265.4
[M+Na-2H]- 618.25751 227.9
[M]+ 597.28229 238.5
[M]- 597.28339 238.5
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.