CID 139594779

Fawcettiine (beta-lofoline)

Structural Information

Molecular Formula
C18H29NO3
SMILES
C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4C1O)OC(=O)C
InChI
InChI=1S/C18H29NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-17,21H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,17?,18+/m0/s1
InChIKey
DQWOXVBLNUYKHM-ONYTVILWSA-N
Compound name
[(1R,2R,10S,11R,13S,15S)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.222026 175.6
[M+Na]+ 330.203968 177.6
[M-H]- 306.207474 176.0
[M+NH4]+ 325.248573 192.9
[M+K]+ 346.177908 174.1
[M+H-H2O]+ 290.212010 167.3
[M+HCOO]- 352.212951 180.5
[M+CH3COO]- 366.228601 207.2
[M+Na-2H]- 328.189416 175.8
[M]+ 307.21420142 168.1
[M]- 307.21529858 168.1
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

No patent data available for this compound.