CID 3067678

81827-18-1

Structural Information

Molecular Formula
C13H24N2O6S
SMILES
CC(=O)CC(C)(C)NC(=S)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C13H24N2O6S/c1-6(17)4-13(2,3)15-12(22)14-11-10(20)9(19)8(18)7(5-16)21-11/h7-11,16,18-20H,4-5H2,1-3H3,(H2,14,15,22)/t7-,8+,9+,10-,11-/m1/s1
InChIKey
MALBDFDVJOANIW-ZKKRXERASA-N
Compound name
1-(2-methyl-4-oxopentan-2-yl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1355 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14278 176.8
[M+Na]+ 359.12472 178.6
[M-H]- 335.12822 174.4
[M+NH4]+ 354.16932 186.1
[M+K]+ 375.09866 176.6
[M+H-H2O]+ 319.13276 170.9
[M+HCOO]- 381.13370 183.2
[M+CH3COO]- 395.14935 207.0
[M+Na-2H]- 357.11017 174.4
[M]+ 336.13495 174.4
[M]- 336.13605 174.4
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.