CID 513208

(s)-2-{[(1r,4s)-4-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid benzyl ester

Structural Information

Molecular Formula
C28H30N5O5P
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2C[C@@H](C=C2)N3C=CC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C28H30N5O5P/c1-20(28(34)36-17-21-8-4-2-5-9-21)32-39(35,38-24-10-6-3-7-11-24)37-18-22-12-13-23(16-22)33-15-14-25-26(29)30-19-31-27(25)33/h2-15,19-20,22-23H,16-18H2,1H3,(H,32,35)(H2,29,30,31)/t20-,22-,23+,39?/m0/s1
InChIKey
FGHFFJWIEBAPOV-MQWPQTPXSA-N
Compound name
benzyl (2S)-2-[[[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.1985 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.20578 221.1
[M+Na]+ 570.18772 222.2
[M-H]- 546.19122 229.6
[M+NH4]+ 565.23232 224.0
[M+K]+ 586.16166 219.4
[M+H-H2O]+ 530.19576 206.6
[M+HCOO]- 592.19670 243.5
[M+CH3COO]- 606.21235 251.0
[M+Na-2H]- 568.17317 218.7
[M]+ 547.19795 223.5
[M]- 547.19905 223.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.