CID 5496380

Cf1751

Structural Information

Molecular Formula
C27H36N7O5P
SMILES
CC[C@H](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/C27H36N7O5P/c1-4-17(2)22(26(35)37-3)33-40(36,39-21-8-6-5-7-9-21)38-15-18-10-13-20(14-18)34-16-29-23-24(30-19-11-12-19)31-27(28)32-25(23)34/h5-10,13,16-20,22H,4,11-12,14-15H2,1-3H3,(H,33,36)(H3,28,30,31,32)/t17-,18+,20-,22-,40?/m0/s1
InChIKey
OZBPRMLODCDIIX-FPFFQCENSA-N
Compound name
methyl (2S,3S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.2515 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.25878 225.0
[M+Na]+ 592.24072 227.0
[M-H]- 568.24422 232.5
[M+NH4]+ 587.28532 222.2
[M+K]+ 608.21466 222.7
[M+H-H2O]+ 552.24876 213.7
[M+HCOO]- 614.24970 246.1
[M+CH3COO]- 628.26535 260.2
[M+Na-2H]- 590.22617 221.4
[M]+ 569.25095 230.7
[M]- 569.25205 230.7
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.