PubChemLite - Akuammiline (C23H26N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1C4(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-/t17-,19-,22+,23?/m0/s1

InChIKey

QBHALCZZZWCCLV-AATGQAFQSA-N

Compound name

methyl (1S,10S,12S,13E)-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]+	395.19655	197.1
[M+Na]+	417.17849	207.0
[M+NH4]+	412.22309	207.2
[M+K]+	433.15243	198.2
[M-H]-	393.18199	196.7
[M+Na-2H]-	415.16394	197.5
[M]+	394.18872	198.5
[M]-	394.18982	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.19655

197.1

[M+Na]+

417.17849

207.0

[M+NH4]+

412.22309

207.2

[M+K]+

433.15243

198.2

[M-H]-

393.18199

196.7

[M+Na-2H]-

415.16394

197.5

[M]+

394.18872

198.5

[M]-

394.18982

198.5

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