CID 3063358

100551-67-5

Structural Information

Molecular Formula
C12H22N2O5S
SMILES
CC(=O)CC(C)(C)NC(=S)N[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
InChI
InChI=1S/C12H22N2O5S/c1-6(16)4-12(2,3)14-11(20)13-10-9(18)8(17)7(5-15)19-10/h7-10,15,17-18H,4-5H2,1-3H3,(H2,13,14,20)/t7-,8-,9-,10-/m1/s1
InChIKey
QFZOUJAPJJFFPY-ZYUZMQFOSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-methyl-4-oxopentan-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12494 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.132216 171.6
[M+Na]+ 329.114158 174.8
[M-H]- 305.117664 171.2
[M+NH4]+ 324.158763 184.8
[M+K]+ 345.088098 172.9
[M+H-H2O]+ 289.122200 166.4
[M+HCOO]- 351.123141 181.9
[M+CH3COO]- 365.138791 201.5
[M+Na-2H]- 327.099606 169.3
[M]+ 306.12439142 170.9
[M]- 306.12548858 170.9
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.