CID 5274588

Mecambroline

Structural Information

Molecular Formula
C18H17NO3
SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=C(C=C5)O)OCO3
InChI
InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m1/s1
InChIKey
DYAAXURJUVSJEZ-CQSZACIVSA-N
Compound name
(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.12085 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 164.5
[M+Na]+ 318.11007 173.1
[M-H]- 294.11357 169.5
[M+NH4]+ 313.15467 181.4
[M+K]+ 334.08401 169.8
[M+H-H2O]+ 278.11811 157.0
[M+HCOO]- 340.11905 175.7
[M+CH3COO]- 354.13470 175.4
[M+Na-2H]- 316.09552 170.0
[M]+ 295.12030 165.3
[M]- 295.12140 165.3
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.