PubChemLite - Nmdpef (C21H18N4O3)

Structural Information

Molecular Formula

SMILES

COC1=NC2=C(C=C1)N3CC4=C(C3=C2CCNC(=O)C5=CC=CO5)N=CC=C4

InChI

InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11H,8,10,12H2,1H3,(H,23,26)

InChIKey

XJIUMLVQBQKCJA-UHFFFAOYSA-N

Compound name

N-[2-(5-methoxy-1,6,11-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl)ethyl]furan-2-carboxamide

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]+	375.14516	185.0
[M+Na]+	397.12710	195.0
[M-H]-	373.13060	193.3
[M+NH4]+	392.17170	199.8
[M+K]+	413.10104	191.2
[M+H-H2O]+	357.13514	177.1
[M+HCOO]-	419.13608	205.8
[M+CH3COO]-	433.15173	196.3
[M+Na-2H]-	395.11255	186.9
[M]+	374.13733	192.6
[M]-	374.13843	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14516

185.0

[M+Na]+

397.12710

195.0

[M-H]-

373.13060

193.3

[M+NH4]+

392.17170

199.8

[M+K]+

413.10104

191.2

[M+H-H2O]+

357.13514

177.1

[M+HCOO]-

419.13608

205.8

[M+CH3COO]-

433.15173

196.3

[M+Na-2H]-

395.11255

186.9

[M]+

374.13733

192.6

[M]-

374.13843

192.6

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

Nmdpef

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe