CID 452805

(trimehexach2imino)dt

Structural Information

Molecular Formula
C19H31N3O4
SMILES
CC1CCN(CC(C1)(C)C)[C@@H]2C[C@H](O[C@H]2N3C=C(C(=O)NC3=O)C)CO
InChI
InChI=1S/C19H31N3O4/c1-12-5-6-21(11-19(3,4)8-12)15-7-14(10-23)26-17(15)22-9-13(2)16(24)20-18(22)25/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3,(H,20,24,25)/t12?,14-,15+,17+/m0/s1
InChIKey
AEZQFEBZIDMSFQ-XQKIXBLGSA-N
Compound name
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3,3,5-trimethylazepan-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.23145 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.23873 187.4
[M+Na]+ 388.22067 193.2
[M-H]- 364.22417 192.5
[M+NH4]+ 383.26527 196.6
[M+K]+ 404.19461 193.3
[M+H-H2O]+ 348.22871 177.4
[M+HCOO]- 410.22965 197.8
[M+CH3COO]- 424.24530 213.2
[M+Na-2H]- 386.20612 183.4
[M]+ 365.23090 182.1
[M]- 365.23200 182.1
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.