PubChemLite - Akuammicine(1+) (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]+	323.17540	178.3
[M+Na]+	345.15734	188.5
[M+NH4]+	340.20194	188.6
[M+K]+	361.13128	183.0
[M-H]-	321.16084	178.6
[M+Na-2H]-	343.14279	178.0
[M]+	322.16757	179.8
[M]-	322.16867	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.17540

178.3

[M+Na]+

345.15734

188.5

[M+NH4]+

340.20194

188.6

[M+K]+

361.13128

183.0

[M-H]-

321.16084

178.6

[M+Na-2H]-

343.14279

178.0

[M]+

322.16757

179.8

[M]-

322.16867

179.8

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

Akuammicine(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe