PubChemLite - O-methylakagerine (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C(/C=O)\C1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3C(C1)OC

InChI

InChI=1S/C21H26N2O2/c1-4-14(13-24)15-11-19-21-17(9-10-22(19)2)16-7-5-6-8-18(16)23(21)20(12-15)25-3/h4-8,13,15,19-20H,9-12H2,1-3H3/b14-4-/t15?,19-,20?/m0/s1

InChIKey

SILDJCOKNNOTCC-UZUYXXOQSA-N

Compound name

(E)-2-[(5S)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal

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]+	339.20671	183.3
[M+Na]+	361.18865	190.4
[M-H]-	337.19215	187.4
[M+NH4]+	356.23325	199.0
[M+K]+	377.16259	187.6
[M+H-H2O]+	321.19669	176.0
[M+HCOO]-	383.19763	196.6
[M+CH3COO]-	397.21328	192.6
[M+Na-2H]-	359.17410	183.7
[M]+	338.19888	182.5
[M]-	338.19998	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.20671

183.3

[M+Na]+

361.18865

190.4

[M-H]-

337.19215

187.4

[M+NH4]+

356.23325

199.0

[M+K]+

377.16259

187.6

[M+H-H2O]+

321.19669

176.0

[M+HCOO]-

383.19763

196.6

[M+CH3COO]-

397.21328

192.6

[M+Na-2H]-

359.17410

183.7

[M]+

338.19888

182.5

[M]-

338.19998

182.5

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

O-methylakagerine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe