CID 6473860

2-hydroxymethyl-5-[n^4-(retinoyl)-cytosin-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)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)CO
InChI
InChI=1S/C26H33N3O4S/c1-19-11-10-15-26(2,3)20(19)12-8-6-4-5-7-9-13-22(31)27-21-14-16-29(25(32)28-21)23-18-34-24(17-30)33-23/h4-9,12-14,16,23-24,30H,10-11,15,17-18H2,1-3H3,(H,27,28,31,32)/b6-4+,7-5+,12-8+,13-9+/t23-,24+/m1/s1
InChIKey
FGGBEXVQAMGEQD-DKNBUEEMSA-N
Compound name
(2E,4E,6E,8E)-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.21918 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.22646 219.1
[M+Na]+ 506.20840 223.2
[M-H]- 482.21190 224.2
[M+NH4]+ 501.25300 225.9
[M+K]+ 522.18234 216.0
[M+H-H2O]+ 466.21644 210.4
[M+HCOO]- 528.21738 227.9
[M+CH3COO]- 542.23303 234.0
[M+Na-2H]- 504.19385 213.1
[M]+ 483.21863 219.2
[M]- 483.21973 219.2
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.