PubChemLite - Dregamine (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C

InChI

InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3

InChIKey

FFVRRQMGGGTQRH-UHFFFAOYSA-N

Compound name

methyl 15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),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]+	355.20162	183.7
[M+Na]+	377.18356	187.2
[M+NH4]+	372.22816	185.8
[M+K]+	393.15750	185.2
[M-H]-	353.18706	183.6
[M+Na-2H]-	375.16901	183.0
[M]+	354.19379	184.1
[M]-	354.19489	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

183.7

[M+Na]+

377.18356

187.2

[M+NH4]+

372.22816

185.8

[M+K]+

393.15750

185.2

[M-H]-

353.18706

183.6

[M+Na-2H]-

375.16901

183.0

[M]+

354.19379

184.1

[M]-

354.19489

184.1

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

Dregamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe