CID 3012879

(2r)-7-(methyl[?]yl)heptan-2-ol

Structural Information

Molecular Formula
C17H32N3O
SMILES
C[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(C3)CCCCC[C@@H](C)O
InChI
InChI=1S/C17H31N3O/c1-12-10-15-8-9-16-11-14(19-17(18-12)20(15)16)7-5-3-4-6-13(2)21/h12-16,21H,3-11H2,1-2H3,(H,18,19)/p+1/t12-,13+,14?,15+,16-/m0/s1
InChIKey
VIQSIWHNNUCYON-DBCJFNKISA-O
Compound name
(2R)-7-[(1R,4S,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.25455 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.26183 178.0
[M+Na]+ 317.24377 180.4
[M-H]- 293.24727 173.0
[M+NH4]+ 312.28837 191.2
[M+K]+ 333.21771 169.1
[M+H-H2O]+ 277.25181 172.7
[M+HCOO]- 339.25275 183.5
[M+CH3COO]- 353.26840 193.5
[M+Na-2H]- 315.22922 178.6
[M]+ 294.25400 170.5
[M]- 294.25510 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

No patent data available for this compound.