CID 11531260

Chembl3143790

Structural Information

Molecular Formula
C21H33N3O4
SMILES
CCCCCCCCCCC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C21H33N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-14-24(21(27)23-20(16)22)19-13-17(26)18(15-25)28-19/h14,17-19,25-26H,2-10,13,15H2,1H3,(H2,22,23,27)/t17-,18+,19+/m0/s1
InChIKey
FGVPYPQQPNRFNA-IPMKNSEASA-N
Compound name
4-amino-5-dodec-1-ynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.2471 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.25438 191.6
[M+Na]+ 414.23632 198.1
[M-H]- 390.23982 190.0
[M+NH4]+ 409.28092 198.0
[M+K]+ 430.21026 192.4
[M+H-H2O]+ 374.24436 176.2
[M+HCOO]- 436.24530 201.0
[M+CH3COO]- 450.26095 223.5
[M+Na-2H]- 412.22177 187.2
[M]+ 391.24655 187.4
[M]- 391.24765 187.4
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

No patent data available for this compound.