CID 3035482

1,3-dideaza-ehna

Structural Information

Molecular Formula
C16H25N3O
SMILES
CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(C=CC=C21)N
InChI
InChI=1S/C16H25N3O/c1-3-4-5-6-9-14(12(2)20)19-11-18-16-13(17)8-7-10-15(16)19/h7-8,10-12,14,20H,3-6,9,17H2,1-2H3/t12-,14+/m1/s1
InChIKey
QVTWKVHAPMJSPW-OCCSQVGLSA-N
Compound name
(2R,3S)-3-(4-aminobenzimidazol-1-yl)nonan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

275.19977 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.207046 168.8
[M+Na]+ 298.188988 175.4
[M-H]- 274.192494 168.8
[M+NH4]+ 293.233593 184.2
[M+K]+ 314.162928 171.0
[M+H-H2O]+ 258.197030 160.8
[M+HCOO]- 320.197971 187.5
[M+CH3COO]- 334.213621 202.5
[M+Na-2H]- 296.174436 169.9
[M]+ 275.19922142 170.5
[M]- 275.20031858 170.5
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

patents stripe