PubChemLite - Hirsutine (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34

InChI

InChI=1S/C22H28N2O3/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/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1

InChIKey

NMLUOJBSAYAYEM-QALMDFCDSA-N

Compound name

methyl (E)-2-[(2S,3S,12bS)-3-ethyl-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]+	369.21728	190.6
[M+Na]+	391.19922	201.4
[M+NH4]+	386.24382	197.5
[M+K]+	407.17316	196.2
[M-H]-	367.20272	191.3
[M+Na-2H]-	389.18467	190.9
[M]+	368.20945	192.0
[M]-	368.21055	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.21728

190.6

[M+Na]+

391.19922

201.4

[M+NH4]+

386.24382

197.5

[M+K]+

407.17316

196.2

[M-H]-

367.20272

191.3

[M+Na-2H]-

389.18467

190.9

[M]+

368.20945

192.0

[M]-

368.21055

192.0

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

Hirsutine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe