CID 35731

Arabinosyl cytosine palmitate

Structural Information

Molecular Formula
C25H43N3O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29)33-18-19-22(30)23(31)24(34-19)28-17-16-20(26)27-25(28)32/h16-17,19,22-24,30-31H,2-15,18H2,1H3,(H2,26,27,32)/t19-,22-,23+,24-/m1/s1
InChIKey
SHBAKEKBTCPUFI-OUJCMCIWSA-N
Compound name
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

481.3152 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.32248 223.2
[M+Na]+ 504.30442 228.7
[M+NH4]+ 499.34902 224.0
[M+K]+ 520.27836 226.3
[M-H]- 480.30792 222.7
[M+Na-2H]- 502.28987 220.5
[M]+ 481.31465 223.1
[M]- 481.31575 223.1
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