CID 3006928

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-n-octyl-1h-[1,2,4]triazole-3-carboxamidine

Structural Information

Molecular Formula
C16H29N5O4
SMILES
CCCCCCCCN=C(C1=NN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
InChI
InChI=1S/C16H29N5O4/c1-2-3-4-5-6-7-8-18-14(17)15-19-10-21(20-15)16-13(24)12(23)11(9-22)25-16/h10-13,16,22-24H,2-9H2,1H3,(H2,17,18)/t11-,12-,13-,16-/m1/s1
InChIKey
OXRXSTXCWJSGPW-BRXULGCHSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-octyl-1,2,4-triazole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.22195 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.22923 186.1
[M+Na]+ 378.21117 189.7
[M-H]- 354.21467 186.4
[M+NH4]+ 373.25577 195.1
[M+K]+ 394.18511 187.3
[M+H-H2O]+ 338.21921 177.0
[M+HCOO]- 400.22015 201.9
[M+CH3COO]- 414.23580 214.7
[M+Na-2H]- 376.19662 182.4
[M]+ 355.22140 186.4
[M]- 355.22250 186.4
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.