CID 3063359

Brn 5589168

Structural Information

Molecular Formula
C13H26N2O6S
SMILES
CCOC(CCNC(=S)N[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)OCC
InChI
InChI=1S/C13H26N2O6S/c1-3-19-9(20-4-2)5-6-14-13(22)15-12-11(18)10(17)8(7-16)21-12/h8-12,16-18H,3-7H2,1-2H3,(H2,14,15,22)/t8-,10-,11-,12-/m1/s1
InChIKey
ANSCRDYCKKUPII-HJQYOEGKSA-N
Compound name
1-(3,3-diethoxypropyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.15115 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15843 178.5
[M+Na]+ 361.14037 180.3
[M-H]- 337.14387 177.5
[M+NH4]+ 356.18497 190.2
[M+K]+ 377.11431 178.9
[M+H-H2O]+ 321.14841 172.0
[M+HCOO]- 383.14935 190.0
[M+CH3COO]- 397.16500 207.0
[M+Na-2H]- 359.12582 175.0
[M]+ 338.15060 180.8
[M]- 338.15170 180.8
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.