CID 512686

4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-2-(2,2,2-trifluoro-acetylamino)-butyric acid isopropyl ester

Structural Information

Molecular Formula
C20H26F3N5O6S
SMILES
CC(C)OC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C20H26F3N5O6S/c1-9(2)33-18(31)11(27-19(32)20(21,22)23)4-6-35-7-12-13(29)14(30)17(34-12)28-5-3-10-15(24)25-8-26-16(10)28/h3,5,8-9,11-14,17,29-30H,4,6-7H2,1-2H3,(H,27,32)(H2,24,25,26)/t11?,12-,13-,14-,17-/m1/s1
InChIKey
ZZCSVKMVRPYWDZ-OJUGKFCDSA-N
Compound name
propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.1556 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16288 214.6
[M+Na]+ 544.14482 218.6
[M-H]- 520.14832 213.0
[M+NH4]+ 539.18942 218.3
[M+K]+ 560.11876 216.7
[M+H-H2O]+ 504.15286 205.8
[M+HCOO]- 566.15380 218.6
[M+CH3COO]- 580.16945 242.3
[M+Na-2H]- 542.13027 208.9
[M]+ 521.15505 216.5
[M]- 521.15615 216.5
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.