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 183.8
[M+Na]+ 391.15092 184.3
[M-H]- 367.15442 180.9
[M+NH4]+ 386.19552 191.6
[M+K]+ 407.12486 182.7
[M+H-H2O]+ 351.15896 176.5
[M+HCOO]- 413.15990 191.4
[M+CH3COO]- 427.17555 212.5
[M+Na-2H]- 389.13637 180.0
[M]+ 368.16115 184.3
[M]- 368.16225 184.3
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.