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	189.3
[M+Na]+	377.18356	194.3
[M-H]-	353.18706	189.7
[M+NH4]+	372.22816	196.1
[M+K]+	393.15750	192.2
[M+H-H2O]+	337.19160	184.3
[M+HCOO]-	399.19254	193.6
[M+CH3COO]-	413.20819	191.5
[M+Na-2H]-	375.16901	185.3
[M]+	354.19379	189.0
[M]-	354.19489	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

189.3

[M+Na]+

377.18356

194.3

[M-H]-

353.18706

189.7

[M+NH4]+

372.22816

196.1

[M+K]+

393.15750

192.2

[M+H-H2O]+

337.19160

184.3

[M+HCOO]-

399.19254

193.6

[M+CH3COO]-

413.20819

191.5

[M+Na-2H]-

375.16901

185.3

[M]+

354.19379

189.0

[M]-

354.19489

189.0

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

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