PubChemLite - 4,21-dehydrogeissoschizine (C21H23N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C=[N+]2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34

InChI

InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1

InChIKey

CUHFIPBCFIPFJM-JXSBNBLESA-O

Compound name

methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-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]+	352.17815	182.1
[M+Na]+	374.16009	195.6
[M+NH4]+	369.20469	189.9
[M+K]+	390.13403	191.3
[M-H]-	350.16359	184.1
[M+Na-2H]-	372.14554	184.1
[M]+	351.17032	184.7
[M]-	351.17142	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17815

182.1

[M+Na]+

374.16009

195.6

[M+NH4]+

369.20469

189.9

[M+K]+

390.13403

191.3

[M-H]-

350.16359

184.1

[M+Na-2H]-

372.14554

184.1

[M]+

351.17032

184.7

[M]-

351.17142

184.7

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

4,21-dehydrogeissoschizine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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