(16r)-deshydroxymethyl-stemmadenine (C20H24N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/b13-3-/t14-,18+/m0/s1

InChIKey

FWGFCRSCPPSXQL-YPSJNGCXSA-N

Compound name

methyl (1R,2R,16E)-16-ethylidene-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]+	325.191056	212.1
[M+Na]+	347.172998	209.9
[M-H]-	323.176504	210.8
[M+NH4]+	342.217603	210.9
[M+K]+	363.146938	210.2
[M+H-H2O]+	307.181040	206.9
[M+HCOO]-	369.181981	211.1
[M+CH3COO]-	383.197631	211.3
[M+Na-2H]-	345.158446	211.5
[M]+	324.18323142	210.9
[M]-	324.18432858	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.191056

212.1

[M+Na]+

347.172998

209.9

[M-H]-

323.176504

210.8

[M+NH4]+

342.217603

210.9

[M+K]+

363.146938

210.2

[M+H-H2O]+

307.181040

206.9

[M+HCOO]-

369.181981

211.1

[M+CH3COO]-

383.197631

211.3

[M+Na-2H]-

345.158446

211.5

[M]+

324.18323142

210.9

[M]-

324.18432858

210.9

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

(16r)-deshydroxymethyl-stemmadenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe