Akuammiline (C23H26N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C/1\CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(COC(=O)C)C(=O)OC

InChI

InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4+

InChIKey

QBHALCZZZWCCLV-SYZQJQIISA-N

Compound name

methyl (13Z)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-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]+	395.196546	195.1
[M+Na]+	417.178488	200.7
[M-H]-	393.181994	195.9
[M+NH4]+	412.223093	213.1
[M+K]+	433.152428	195.6
[M+H-H2O]+	377.186530	185.2
[M+HCOO]-	439.187471	202.4
[M+CH3COO]-	453.203121	202.4
[M+Na-2H]-	415.163936	196.9
[M]+	394.18872142	196.6
[M]-	394.18981858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.196546

195.1

[M+Na]+

417.178488

200.7

[M-H]-

393.181994

195.9

[M+NH4]+

412.223093

213.1

[M+K]+

433.152428

195.6

[M+H-H2O]+

377.186530

185.2

[M+HCOO]-

439.187471

202.4

[M+CH3COO]-

453.203121

202.4

[M+Na-2H]-

415.163936

196.9

[M]+

394.18872142

196.6

[M]-

394.18981858

196.6

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

Akuammiline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe