CID 3060856

78313-59-4

Structural Information

Molecular Formula
C18H24N2O4S2
SMILES
CC1=NC=C(C(=C1O)COC)CSSCC2=CN=C(C(=C2COC)O)C
InChI
InChI=1S/C18H24N2O4S2/c1-11-17(21)15(7-23-3)13(5-19-11)9-25-26-10-14-6-20-12(2)18(22)16(14)8-24-4/h5-6,21-22H,7-10H2,1-4H3
InChIKey
TVFIPVHZHQTVSI-UHFFFAOYSA-N
Compound name
5-[[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.11774 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12502 187.5
[M+Na]+ 419.10696 195.7
[M-H]- 395.11046 188.8
[M+NH4]+ 414.15156 196.2
[M+K]+ 435.08090 188.5
[M+H-H2O]+ 379.11500 179.2
[M+HCOO]- 441.11594 195.0
[M+CH3COO]- 455.13159 217.4
[M+Na-2H]- 417.09241 184.7
[M]+ 396.11719 195.8
[M]- 396.11829 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.