CID 543551

N-nitrosotomatidine

Structural Information

Molecular Formula
C27H44N2O3
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)N(C1)N=O
InChI
InChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3
InChIKey
SGPLNSURQYXVNX-UHFFFAOYSA-N
Compound name
5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

444.3352 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.34248 213.6
[M+Na]+ 467.32442 219.2
[M+NH4]+ 462.36902 226.3
[M+K]+ 483.29836 210.6
[M-H]- 443.32792 217.8
[M+Na-2H]- 465.30987 211.9
[M]+ 444.33465 215.7
[M]- 444.33575 215.7
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.