CID 5496381

Cf1752

Structural Information

Molecular Formula
C30H40N7O5P
SMILES
C[C@@H](C(=O)OC1CCCCCC1)NP(=O)(OC[C@H]2C[C@H](C=C2)N3C=NC4=C(N=C(N=C43)N)NC5CC5)OC6=CC=CC=C6
InChI
InChI=1S/C30H40N7O5P/c1-20(29(38)41-24-9-5-2-3-6-10-24)36-43(39,42-25-11-7-4-8-12-25)40-18-21-13-16-23(17-21)37-19-32-26-27(33-22-14-15-22)34-30(31)35-28(26)37/h4,7-8,11-13,16,19-24H,2-3,5-6,9-10,14-15,17-18H2,1H3,(H,36,39)(H3,31,33,34,35)/t20-,21+,23-,43?/m0/s1
InChIKey
WBSBGQXBAVIHPF-QSJFCYCYSA-N
Compound name
cycloheptyl (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

609.28284 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29012 228.7
[M+Na]+ 632.27206 227.9
[M-H]- 608.27556 238.8
[M+NH4]+ 627.31666 224.1
[M+K]+ 648.24600 228.4
[M+H-H2O]+ 592.28010 215.5
[M+HCOO]- 654.28104 246.3
[M+CH3COO]- 668.29669 261.9
[M+Na-2H]- 630.25751 224.1
[M]+ 609.28229 226.6
[M]- 609.28339 226.6
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.