CID 10596686

215668-76-1

Structural Information

Molecular Formula
C21H32N2O5
SMILES
CCCCCCCCCCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C21H32N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-14-23(21(27)22-20(16)26)19-13-17(25)18(15-24)28-19/h14,17-19,24-25H,2-10,13,15H2,1H3,(H,22,26,27)/t17-,18+,19+/m0/s1
InChIKey
PGRIBSVBDKBPAD-IPMKNSEASA-N
Compound name
5-dodec-1-ynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

392.2311 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.23838 189.9
[M+Na]+ 415.22032 197.0
[M-H]- 391.22382 187.7
[M+NH4]+ 410.26492 196.1
[M+K]+ 431.19426 190.8
[M+H-H2O]+ 375.22836 175.1
[M+HCOO]- 437.22930 198.0
[M+CH3COO]- 451.24495 218.6
[M+Na-2H]- 413.20577 185.7
[M]+ 392.23055 186.3
[M]- 392.23165 186.3
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

patents stripe