PubChemLite - 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-/m0/s1

InChIKey

GJSSYQDXZLZOLR-IMKJFWDFSA-N

Compound name

[(6aR,9S,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]+	299.17540	170.7
[M+Na]+	321.15734	183.6
[M+NH4]+	316.20194	179.4
[M+K]+	337.13128	178.2
[M-H]-	297.16084	172.1
[M+Na-2H]-	319.14279	172.2
[M]+	298.16757	172.9
[M]-	298.16867	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

299.17540

170.7

[M+Na]+

321.15734

183.6

[M+NH4]+

316.20194

179.4

[M+K]+

337.13128

178.2

[M-H]-

297.16084

172.1

[M+Na-2H]-

319.14279

172.2

[M]+

298.16757

172.9

[M]-

298.16867

172.9

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