CID 54260

Amorolfine

Structural Information

Molecular Formula
C21H35NO
SMILES
CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C
InChI
InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+
InChIKey
MQHLMHIZUIDKOO-AYHJJNSGSA-N
Compound name
(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

251
References

12729
Patents

317.27185 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.27913 183.1
[M+Na]+ 340.26107 186.8
[M-H]- 316.26457 187.8
[M+NH4]+ 335.30567 195.3
[M+K]+ 356.23501 184.2
[M+H-H2O]+ 300.26911 174.8
[M+HCOO]- 362.27005 196.2
[M+CH3COO]- 376.28570 213.4
[M+Na-2H]- 338.24652 182.8
[M]+ 317.27130 183.1
[M]- 317.27240 183.1
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.