CID 121966

2'-deoxy-thymidine-beta-l-rhamnose

Structural Information

Molecular Formula
C16H26N2O15P2
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
InChI
InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1
InChIKey
ZOSQFDVXNQFKBY-CGAXJHMRSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

71
References

243
Patents

548.0809 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.08818 209.2
[M+Na]+ 571.07012 211.9
[M-H]- 547.07362 205.1
[M+NH4]+ 566.11472 208.9
[M+K]+ 587.04406 207.7
[M+H-H2O]+ 531.07816 198.1
[M+HCOO]- 593.07910 211.5
[M+CH3COO]- 607.09475 239.1
[M+Na-2H]- 569.05557 216.0
[M]+ 548.08035 200.4
[M]- 548.08145 200.4
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