CID 11967651

Single-stranded dt4

Structural Information

Molecular Formula
C40H53N8O26P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=C(C(=O)NC6=O)C)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)O
InChI
InChI=1S/C40H53N8O26P3/c1-17-9-45(37(55)41-33(17)51)29-5-21(50)26(69-29)14-65-75(59,60)73-23-7-31(47-11-19(3)35(53)43-39(47)57)71-28(23)16-67-77(63,64)74-24-8-32(48-12-20(4)36(54)44-40(48)58)70-27(24)15-66-76(61,62)72-22-6-30(68-25(22)13-49)46-10-18(2)34(52)42-38(46)56/h9-12,21-32,49-50H,5-8,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,41,51,55)(H,42,52,56)(H,43,53,57)(H,44,54,58)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1
InChIKey
GDPJWJXLKPPEKK-SJAYXVESSA-N
Compound name
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

631
Patents

1154.2284 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.2357 270.2
[M+Na]+ 1177.2176 276.4
[M-H]- 1153.2211 270.4
[M+NH4]+ 1172.2622 271.7
[M+K]+ 1193.1916 271.5
[M+H-H2O]+ 1137.2257 262.6
[M+HCOO]- 1199.2266 272.5
[M+CH3COO]- 1213.2423 275.2
[M+Na-2H]- 1175.2031 264.1
[M]+ 1154.2279 267.7
[M]- 1154.2289 267.7
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