CID 514356

Cf1585

Structural Information

Molecular Formula
C30H34N7O5P
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)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/C30H34N7O5P/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/h2-12,15,19,21-23,25H,13-14,16-18H2,1H3,(H,36,39)(H3,31,33,34,35)/t21-,23+,25+,43?/m1/s1
InChIKey
YZGYIFKQGXUIHL-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-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.2359 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.24318 225.6
[M+Na]+ 626.22512 227.3
[M-H]- 602.22862 235.6
[M+NH4]+ 621.26972 220.8
[M+K]+ 642.19906 222.5
[M+H-H2O]+ 586.23316 213.3
[M+HCOO]- 648.23410 247.6
[M+CH3COO]- 662.24975 263.7
[M+Na-2H]- 624.21057 223.8
[M]+ 603.23535 229.7
[M]- 603.23645 229.7
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.