PubChemLite - Pmid25666693-compound-19 (C24H26ClN3O2)

Structural Information

Molecular Formula

SMILES

CCC1(C[C@H](C2=C(O1)C=C(C=C2)Cl)NC(=O)NC3=CC=CC4=C3C=C(N=C4)C)CC

InChI

InChI=1S/C24H26ClN3O2/c1-4-24(5-2)13-21(18-10-9-17(25)12-22(18)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-19(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/m1/s1

InChIKey

PETMJQMEMLSBKV-OAQYLSRUSA-N

Compound name

1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

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]+	424.17864	204.4
[M+Na]+	446.16058	211.9
[M-H]-	422.16408	211.3
[M+NH4]+	441.20518	216.2
[M+K]+	462.13452	206.0
[M+H-H2O]+	406.16862	194.4
[M+HCOO]-	468.16956	216.4
[M+CH3COO]-	482.18521	212.8
[M+Na-2H]-	444.14603	208.5
[M]+	423.17081	207.2
[M]-	423.17191	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.17864

204.4

[M+Na]+

446.16058

211.9

[M-H]-

422.16408

211.3

[M+NH4]+

441.20518

216.2

[M+K]+

462.13452

206.0

[M+H-H2O]+

406.16862

194.4

[M+HCOO]-

468.16956

216.4

[M+CH3COO]-

482.18521

212.8

[M+Na-2H]-

444.14603

208.5

[M]+

423.17081

207.2

[M]-

423.17191

207.2

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

Pmid25666693-compound-19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe