(+)-stemmadenine (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC

InChI

InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1

InChIKey

MBXJCHZRHROMQA-OSZHWHEXSA-N

Compound name

methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

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]+	355.201616	215.0
[M+Na]+	377.183558	212.9
[M-H]-	353.187064	213.8
[M+NH4]+	372.228163	213.8
[M+K]+	393.157498	213.2
[M+H-H2O]+	337.191600	210.0
[M+HCOO]-	399.192541	214.0
[M+CH3COO]-	413.208191	214.1
[M+Na-2H]-	375.169006	214.2
[M]+	354.19379142	213.8
[M]-	354.19488858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.201616

215.0

[M+Na]+

377.183558

212.9

[M-H]-

353.187064

213.8

[M+NH4]+

372.228163

213.8

[M+K]+

393.157498

213.2

[M+H-H2O]+

337.191600

210.0

[M+HCOO]-

399.192541

214.0

[M+CH3COO]-

413.208191

214.1

[M+Na-2H]-

375.169006

214.2

[M]+

354.19379142

213.8

[M]-

354.19488858

213.8

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

(+)-stemmadenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe