CID 119590

Deramciclane

Structural Information

Molecular Formula
C20H31NO
SMILES
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C3=CC=CC=C3)OCCN(C)C
InChI
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1
InChIKey
QOBGWWQAMAPULA-RLLQIKCJSA-N
Compound name
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

41
References

1364
Patents

301.24057 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.24785 174.4
[M+Na]+ 324.22979 181.2
[M-H]- 300.23329 181.6
[M+NH4]+ 319.27439 201.0
[M+K]+ 340.20373 177.7
[M+H-H2O]+ 284.23783 168.9
[M+HCOO]- 346.23877 195.2
[M+CH3COO]- 360.25442 211.2
[M+Na-2H]- 322.21524 176.9
[M]+ 301.24002 177.2
[M]- 301.24112 177.2
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