CID 469762

1-[(2s)-4-(benzotriazol-1-yl)-5-(1,2-dihydroxyethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C17H19N5O5
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2CC(C(O2)C(CO)O)N3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H19N5O5/c1-9-7-21(17(26)18-16(9)25)14-6-12(15(27-14)13(24)8-23)22-11-5-3-2-4-10(11)19-20-22/h2-5,7,12-15,23-24H,6,8H2,1H3,(H,18,25,26)/t12?,13?,14-,15?/m0/s1
InChIKey
QWMVBQZUMDQVJV-YFXXHVASSA-N
Compound name
1-[(2S)-4-(benzotriazol-1-yl)-5-(1,2-dihydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1386 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14588 185.2
[M+Na]+ 396.12782 195.0
[M-H]- 372.13132 188.5
[M+NH4]+ 391.17242 191.7
[M+K]+ 412.10176 190.2
[M+H-H2O]+ 356.13586 176.0
[M+HCOO]- 418.13680 197.7
[M+CH3COO]- 432.15245 194.0
[M+Na-2H]- 394.11327 183.5
[M]+ 373.13805 186.9
[M]- 373.13915 186.9
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.