CID 71300867

Calebassinine i

Structural Information

Molecular Formula
C19H23N2O2
SMILES
C/C=C/1\C[N+]2(CCC34[C@@H]2C[C@@H]1[C@@]3(C(=O)NC5=CC=CC=C45)O)C
InChI
InChI=1S/C19H22N2O2/c1-3-12-11-21(2)9-8-18-13-6-4-5-7-15(13)20-17(22)19(18,23)14(12)10-16(18)21/h3-7,14,16,23H,8-11H2,1-2H3/p+1/b12-3+/t14-,16-,18?,19-,21?/m0/s1
InChIKey
WATMEZQRQJFYSN-OTPNHHQXSA-O
Compound name
(10R,11S,12Z,17S)-12-ethylidene-10-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,10.02,7.014,17]octadeca-2,4,6-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.17596 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.18324 172.6
[M+Na]+ 334.16518 183.9
[M+NH4]+ 329.20978 186.7
[M+K]+ 350.13912 175.3
[M-H]- 310.16868 174.1
[M+Na-2H]- 332.15063 175.4
[M]+ 311.17541 175.2
[M]- 311.17651 175.2
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.