CID 495777

Nsc667709

Structural Information

Molecular Formula
C19H21F3N7O4
SMILES
CN(C)C1=CC=[N+](C=C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@H]([C@@H](O4)CO)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C19H20F3N7O4/c1-27(2)10-3-5-28(6-4-10)15-14-16(25-18(24-15)26-17(32)19(20,21)22)29(9-23-14)13-7-11(31)12(8-30)33-13/h3-6,9,11-13,30-31H,7-8H2,1-2H3/p+1/t11-,12+,13+/m1/s1
InChIKey
LGGVWPOOAPXSTI-AGIUHOORSA-O
Compound name
N-[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1607 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.16798 203.6
[M+Na]+ 491.14992 211.0
[M-H]- 467.15342 206.2
[M+NH4]+ 486.19452 206.8
[M+K]+ 507.12386 201.8
[M+H-H2O]+ 451.15796 193.9
[M+HCOO]- 513.15890 214.1
[M+CH3COO]- 527.17455 229.2
[M+Na-2H]- 489.13537 206.2
[M]+ 468.16015 202.0
[M]- 468.16125 202.0
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.