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]+	367.201616	189.9
[M+Na]+	389.183558	195.4
[M-H]-	365.187064	190.9
[M+NH4]+	384.228163	203.5
[M+K]+	405.157498	188.9
[M+H-H2O]+	349.191600	181.4
[M+HCOO]-	411.192541	200.4
[M+CH3COO]-	425.208191	216.2
[M+Na-2H]-	387.169006	188.9
[M]+	366.19379142	188.3
[M]-	366.19488858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.201616

189.9

[M+Na]+

389.183558

195.4

[M-H]-

365.187064

190.9

[M+NH4]+

384.228163

203.5

[M+K]+

405.157498

188.9

[M+H-H2O]+

349.191600

181.4

[M+HCOO]-

411.192541

200.4

[M+CH3COO]-

425.208191

216.2

[M+Na-2H]-

387.169006

188.9

[M]+

366.19379142

188.3

[M]-

366.19488858

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