PubChemLite - 5-taurinomethyl-2-thiouridine (C12H19N3O8S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	398.06865	183.5
[M+Na]+	420.05059	189.6
[M-H]-	396.05409	181.6
[M+NH4]+	415.09519	189.3
[M+K]+	436.02453	183.7
[M+H-H2O]+	380.05863	177.9
[M+HCOO]-	442.05957	186.6
[M+CH3COO]-	456.07522	207.9
[M+Na-2H]-	418.03604	182.5
[M]+	397.06082	184.8
[M]-	397.06192	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.06865

183.5

[M+Na]+

420.05059

189.6

[M-H]-

396.05409

181.6

[M+NH4]+

415.09519

189.3

[M+K]+

436.02453

183.7

[M+H-H2O]+

380.05863

177.9

[M+HCOO]-

442.05957

186.6

[M+CH3COO]-

456.07522

207.9

[M+Na-2H]-

418.03604

182.5

[M]+

397.06082

184.8

[M]-

397.06192

184.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-taurinomethyl-2-thiouridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe