PubChemLite - 2563-58-8 (C22H25N2O2)

Structural Information

Molecular Formula

SMILES

C[N+]12CCC34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N(C(=O)C[C@@H]6OCC=C5C2)C7=CC=CC=C47

InChI

InChI=1S/C22H25N2O2/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17/h2-6,14,17-18,20-21H,7-12H2,1H3/q+1/t14-,17-,18-,20-,21-,22?,24?/m0/s1

InChIKey

CTCZKABHVPGYMK-CTEVNEASSA-N

Compound name

(4aR,5aS,13aS,15aS,15bR)-6-methyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

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]+	350.19888	179.6
[M+Na]+	372.18082	186.2
[M-H]-	348.18432	183.8
[M+NH4]+	367.22542	200.9
[M+K]+	388.15476	173.7
[M+H-H2O]+	332.18886	172.3
[M+HCOO]-	394.18980	183.6
[M+CH3COO]-	408.20545	187.3
[M+Na-2H]-	370.16627	183.6
[M]+	349.19105	175.3
[M]-	349.19215	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.19888

179.6

[M+Na]+

372.18082

186.2

[M-H]-

348.18432

183.8

[M+NH4]+

367.22542

200.9

[M+K]+

388.15476

173.7

[M+H-H2O]+

332.18886

172.3

[M+HCOO]-

394.18980

183.6

[M+CH3COO]-

408.20545

187.3

[M+Na-2H]-

370.16627

183.6

[M]+

349.19105

175.3

[M]-

349.19215

175.3

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

2563-58-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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