Akuammicine (C20H22N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1

InChIKey

AGZMFTKKLPHOMT-DUJTVWLASA-N

Compound name

methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-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]+	323.175396	178.5
[M+Na]+	345.157338	185.1
[M-H]-	321.160844	179.5
[M+NH4]+	340.201943	199.1
[M+K]+	361.131278	178.4
[M+H-H2O]+	305.165380	170.7
[M+HCOO]-	367.166321	188.1
[M+CH3COO]-	381.181971	187.2
[M+Na-2H]-	343.142786	178.6
[M]+	322.16757142	176.7
[M]-	322.16866858	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.175396

178.5

[M+Na]+

345.157338

185.1

[M-H]-

321.160844

179.5

[M+NH4]+

340.201943

199.1

[M+K]+

361.131278

178.4

[M+H-H2O]+

305.165380

170.7

[M+HCOO]-

367.166321

188.1

[M+CH3COO]-

381.181971

187.2

[M+Na-2H]-

343.142786

178.6

[M]+

322.16757142

176.7

[M]-

322.16866858

176.7

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

Akuammicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe