CID 23262977

N-(3,3-diethoxypropyl)-n'-beta-galactopyranosylthiourea

Structural Information

Molecular Formula
C14H28N2O7S
SMILES
CCOC(CCNC(=S)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OCC
InChI
InChI=1S/C14H28N2O7S/c1-3-21-9(22-4-2)5-6-15-14(24)16-13-12(20)11(19)10(18)8(7-17)23-13/h8-13,17-20H,3-7H2,1-2H3,(H2,15,16,24)/t8-,10+,11+,12-,13-/m1/s1
InChIKey
TWGYQGIBGAJZKT-UUWLPUTASA-N
Compound name
1-(3,3-diethoxypropyl)-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

368.1617 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16898 185.2
[M+Na]+ 391.15092 187.4
[M+NH4]+ 386.19552 187.2
[M+K]+ 407.12486 185.5
[M-H]- 367.15442 183.2
[M+Na-2H]- 389.13637 181.2
[M]+ 368.16115 184.4
[M]- 368.16225 184.4
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.