PubChemLite - Hirsuteine (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC

InChI

InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1

InChIKey

TZUGIFAYWNNSAO-AZQGJTAVSA-N

Compound name

methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

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]+	367.20162	189.9
[M+Na]+	389.18356	195.4
[M-H]-	365.18706	190.9
[M+NH4]+	384.22816	203.5
[M+K]+	405.15750	188.9
[M+H-H2O]+	349.19160	181.4
[M+HCOO]-	411.19254	200.4
[M+CH3COO]-	425.20819	216.2
[M+Na-2H]-	387.16901	188.9
[M]+	366.19379	188.3
[M]-	366.19489	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.20162

189.9

[M+Na]+

389.18356

195.4

[M-H]-

365.18706

190.9

[M+NH4]+

384.22816

203.5

[M+K]+

405.15750

188.9

[M+H-H2O]+

349.19160

181.4

[M+HCOO]-

411.19254

200.4

[M+CH3COO]-

425.20819

216.2

[M+Na-2H]-

387.16901

188.9

[M]+

366.19379

188.3

[M]-

366.19489

188.3

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

Hirsuteine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe