CID 5274388

(2r,3r,4s,5r)-2-[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-6-imino-purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C19H18F6N5O5
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C19H17F6N5O5/c20-18(21,22)9-2-1-8(10(3-9)19(23,24)25)5-34-30-7-28-16-12(15(30)26)27-6-29(16)17-14(33)13(32)11(4-31)35-17/h1-3,6-7,11,13-14,17,26,31-33H,4-5H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
UVYFHFFDMGNPNO-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.12122 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.12850 211.1
[M+Na]+ 533.11044 220.7
[M-H]- 509.11394 208.8
[M+NH4]+ 528.15504 213.3
[M+K]+ 549.08438 209.7
[M+H-H2O]+ 493.11848 201.1
[M+HCOO]- 555.11942 215.4
[M+CH3COO]- 569.13507 229.0
[M+Na-2H]- 531.09589 212.1
[M]+ 510.12067 205.5
[M]- 510.12177 205.5
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.