Fumigaclavine a (C18H22N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C

InChI

InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15-,17-,18+/m1/s1

InChIKey

GJSSYQDXZLZOLR-ONUGHKICSA-N

Compound name

[(6aR,9R,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate

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]+	299.175396	172.1
[M+Na]+	321.157338	180.3
[M-H]-	297.160844	173.6
[M+NH4]+	316.201943	189.6
[M+K]+	337.131278	174.7
[M+H-H2O]+	281.165380	164.4
[M+HCOO]-	343.166321	184.6
[M+CH3COO]-	357.181971	182.1
[M+Na-2H]-	319.142786	173.8
[M]+	298.16757142	172.2
[M]-	298.16866858	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

299.175396

172.1

[M+Na]+

321.157338

180.3

[M-H]-

297.160844

173.6

[M+NH4]+

316.201943

189.6

[M+K]+

337.131278

174.7

[M+H-H2O]+

281.165380

164.4

[M+HCOO]-

343.166321

184.6

[M+CH3COO]-

357.181971

182.1

[M+Na-2H]-

319.142786

173.8

[M]+

298.16757142

172.2

[M]-

298.16866858

172.2

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

Fumigaclavine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe