CID 514377

Cf1709

Structural Information

Molecular Formula
C30H40N7O5P
SMILES
COC(=O)[C@H](CC1CCCCC1)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/c1-40-29(38)25(17-20-8-4-2-5-9-20)36-43(39,42-24-10-6-3-7-11-24)41-18-21-12-15-23(16-21)37-19-32-26-27(33-22-13-14-22)34-30(31)35-28(26)37/h3,6-7,10-12,15,19-23,25H,2,4-5,8-9,13-14,16-18H2,1H3,(H,36,39)(H3,31,33,34,35)/t21-,23+,25+,43?/m1/s1
InChIKey
LRUKMCNYAWDTGY-SUCHDMSNSA-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-cyclohexylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.28284 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29012 225.6
[M+Na]+ 632.27206 224.8
[M-H]- 608.27556 234.3
[M+NH4]+ 627.31666 220.5
[M+K]+ 648.24600 220.5
[M+H-H2O]+ 592.28010 213.4
[M+HCOO]- 654.28104 243.7
[M+CH3COO]- 668.29669 265.0
[M+Na-2H]- 630.25751 221.5
[M]+ 609.28229 226.2
[M]- 609.28339 226.2
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.