CID 153970

Sapacitabine

Structural Information

Molecular Formula
C26H42N4O5
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)C#N
InChI
InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1
InChIKey
LBGFKUUHOPIEMA-PEARBKPGSA-N
Compound name
N-[1-[(2R,3S,4S,5R)-3-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

6274
Patents

490.31552 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.32280 220.0
[M+Na]+ 513.30474 225.9
[M+NH4]+ 508.34934 218.3
[M+K]+ 529.27868 219.3
[M-H]- 489.30824 212.7
[M+Na-2H]- 511.29019 215.9
[M]+ 490.31497 217.3
[M]- 490.31607 217.3
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