CID 442475

Fawcettimine

Structural Information

Molecular Formula
C16H25NO2
SMILES
C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3
InChI
InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1
InChIKey
ZLMYGBDFISIGLH-WALBABNVSA-N
Compound name
(1S,2S,4R,6S,9S)-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

19
Patents

263.18854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.195816 164.8
[M+Na]+ 286.177758 168.9
[M-H]- 262.181264 167.7
[M+NH4]+ 281.222363 186.4
[M+K]+ 302.151698 165.5
[M+H-H2O]+ 246.185800 158.2
[M+HCOO]- 308.186741 173.8
[M+CH3COO]- 322.202391 173.6
[M+Na-2H]- 284.163206 166.4
[M]+ 263.18799142 155.4
[M]- 263.18908858 155.4
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