CID 5496379

Cf1749

Structural Information

Molecular Formula
C27H34N7O7P
SMILES
COC(=O)CC[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/C27H34N7O7P/c1-38-22(35)13-12-21(26(36)39-2)33-42(37,41-20-6-4-3-5-7-20)40-15-17-8-11-19(14-17)34-16-29-23-24(30-18-9-10-18)31-27(28)32-25(23)34/h3-8,11,16-19,21H,9-10,12-15H2,1-2H3,(H,33,37)(H3,28,30,31,32)/t17-,19+,21+,42?/m1/s1
InChIKey
AJMPJGOKOOASRB-MOIZACIZSA-N
Compound name
dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.2257 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.23298 227.5
[M+Na]+ 622.21492 228.9
[M-H]- 598.21842 235.1
[M+NH4]+ 617.25952 223.3
[M+K]+ 638.18886 225.7
[M+H-H2O]+ 582.22296 216.4
[M+HCOO]- 644.22390 248.8
[M+CH3COO]- 658.23955 263.2
[M+Na-2H]- 620.20037 225.0
[M]+ 599.22515 234.9
[M]- 599.22625 234.9
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.