CID 6473861

2-(retinoyloxymethyl)-5-(cytosine-1'-yl)-1,3-oxathiolane

Structural Information

Molecular Formula
C26H33N3O4S
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C=C/C=C/C=C/C(=O)OC[C@H]2O[C@H](CS2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C26H33N3O4S/c1-19-11-10-15-26(2,3)20(19)12-8-6-4-5-7-9-13-23(30)32-17-24-33-22(18-34-24)29-16-14-21(27)28-25(29)31/h4-9,12-14,16,22,24H,10-11,15,17-18H2,1-3H3,(H2,27,28,31)/b6-4+,7-5+,12-8+,13-9+/t22-,24+/m1/s1
InChIKey
HAPJFYOEDGNTFB-IHZMXZQFSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl (2E,4E,6E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.21918 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.22646 219.6
[M+Na]+ 506.20840 224.2
[M-H]- 482.21190 225.6
[M+NH4]+ 501.25300 226.9
[M+K]+ 522.18234 217.4
[M+H-H2O]+ 466.21644 210.7
[M+HCOO]- 528.21738 229.3
[M+CH3COO]- 542.23303 235.7
[M+Na-2H]- 504.19385 212.9
[M]+ 483.21863 220.5
[M]- 483.21973 220.5
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.