PubChemLite - Nsc658360 (C23H27N5O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1CCN=C2C3=C(C=CC(=C3)OC)N4C=NC5=C4C2=C1C=C5

InChI

InChI=1S/C23H27N5O/c1-4-26(5-2)12-13-27-11-10-24-22-17-14-16(29-3)6-8-19(17)28-15-25-18-7-9-20(27)21(22)23(18)28/h6-9,14-15H,4-5,10-13H2,1-3H3

InChIKey

POHDDFXTASTRKP-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(4-methoxy-8,10,15,18-tetrazapentacyclo[9.7.2.02,7.08,20.014,19]icosa-1(18),2(7),3,5,9,11(20),12,14(19)-octaen-15-yl)ethanamine

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]+	390.22884	199.7
[M+Na]+	412.21078	209.6
[M-H]-	388.21428	204.0
[M+NH4]+	407.25538	212.5
[M+K]+	428.18472	206.3
[M+H-H2O]+	372.21882	188.8
[M+HCOO]-	434.21976	215.4
[M+CH3COO]-	448.23541	208.6
[M+Na-2H]-	410.19623	205.4
[M]+	389.22101	206.1
[M]-	389.22211	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.22884

199.7

[M+Na]+

412.21078

209.6

[M-H]-

388.21428

204.0

[M+NH4]+

407.25538

212.5

[M+K]+

428.18472

206.3

[M+H-H2O]+

372.21882

188.8

[M+HCOO]-

434.21976

215.4

[M+CH3COO]-

448.23541

208.6

[M+Na-2H]-

410.19623

205.4

[M]+

389.22101

206.1

[M]-

389.22211

206.1

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

Nsc658360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe