CID 5496367

Cf1686

Structural Information

Molecular Formula
C26H34N7O5P
SMILES
CC(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=CC=C5
InChI
InChI=1S/C26H34N7O5P/c1-16(2)21(25(34)36-3)32-39(35,38-20-7-5-4-6-8-20)37-14-17-9-12-19(13-17)33-15-28-22-23(29-18-10-11-18)30-26(27)31-24(22)33/h4-9,12,15-19,21H,10-11,13-14H2,1-3H3,(H,32,35)(H3,27,29,30,31)/t17-,19+,21+,39?/m1/s1
InChIKey
MITHXTJIWZDHQA-OLYQNMPESA-N
Compound name
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.2359 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.24318 221.3
[M+Na]+ 578.22512 223.8
[M-H]- 554.22862 229.0
[M+NH4]+ 573.26972 219.1
[M+K]+ 594.19906 219.6
[M+H-H2O]+ 538.23316 210.1
[M+HCOO]- 600.23410 242.7
[M+CH3COO]- 614.24975 257.6
[M+Na-2H]- 576.21057 218.1
[M]+ 555.23535 226.7
[M]- 555.23645 226.7
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.