16-ethoxystrychnidin-10-one (C23H26N2O3)

Structural Information

Molecular Formula

SMILES

CCO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76

InChI

InChI=1S/C23H26N2O3/c1-2-28-23-12-15-14-7-10-27-18-11-19(26)25-17-6-4-3-5-16(17)22(23,21(25)20(15)18)8-9-24(23)13-14/h3-7,15,18,20-21H,2,8-13H2,1H3/t15-,18-,20-,21-,22?,23+/m0/s1

InChIKey

BWCUFELTNOPYLM-KWNWVHFBSA-N

Compound name

(4aR,5aR,13aS,15aS,15bR)-5a-ethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.201616	186.7
[M+Na]+	401.183558	193.1
[M-H]-	377.187064	190.4
[M+NH4]+	396.228163	207.0
[M+K]+	417.157498	186.3
[M+H-H2O]+	361.191600	177.1
[M+HCOO]-	423.192541	190.8
[M+CH3COO]-	437.208191	194.1
[M+Na-2H]-	399.169006	188.4
[M]+	378.19379142	185.5
[M]-	378.19488858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.201616

186.7

[M+Na]+

401.183558

193.1

[M-H]-

377.187064

190.4

[M+NH4]+

396.228163

207.0

[M+K]+

417.157498

186.3

[M+H-H2O]+

361.191600

177.1

[M+HCOO]-

423.192541

190.8

[M+CH3COO]-

437.208191

194.1

[M+Na-2H]-

399.169006

188.4

[M]+

378.19379142

185.5

[M]-

378.19488858

185.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

16-ethoxystrychnidin-10-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe