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
(2S,6R)-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

12074
Patents

317.27185 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.279126 183.1
[M+Na]+ 340.261068 186.8
[M-H]- 316.264574 187.8
[M+NH4]+ 335.305673 195.3
[M+K]+ 356.235008 184.2
[M+H-H2O]+ 300.269110 174.8
[M+HCOO]- 362.270051 196.2
[M+CH3COO]- 376.285701 213.4
[M+Na-2H]- 338.246516 182.8
[M]+ 317.27130142 183.1
[M]- 317.27239858 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

literature stripe

Patent stripe

patents stripe