CID 53481004

5-taurinomethyl-2-thiouridine

Structural Information

Molecular Formula
C12H19N3O8S2
SMILES
C1=C(C(=O)NC(=S)N1[C@H]2C(C([C@H](O2)CO)O)O)CNCCS(=O)(=O)O
InChI
InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1
InChIKey
XMIFBEZRFMTGRL-NHSUTOTLSA-N
Compound name
2-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

397.06137 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06865 188.4
[M+Na]+ 420.05059 193.1
[M+NH4]+ 415.09519 189.2
[M+K]+ 436.02453 191.8
[M-H]- 396.05409 185.5
[M+Na-2H]- 418.03604 185.5
[M]+ 397.06082 188.3
[M]- 397.06192 188.3
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

No patent data available for this compound.