PubChemLite - 83494-70-6 (C26H40N4O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=COC2=C1C(C3=CC=CC=C3CC2)(NCCN(CC)CC)O

InChI

InChI=1S/C26H40N4O3/c1-5-29(6-2)17-15-27-25(31)21-19-33-23-14-13-20-11-9-10-12-22(20)26(32,24(21)23)28-16-18-30(7-3)8-4/h9-12,19,28,32H,5-8,13-18H2,1-4H3,(H,27,31)

InChIKey

VGEZIAUVYHYWKE-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-2-[2-(diethylamino)ethylamino]-2-hydroxy-6-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-4-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]+	457.31731	216.0
[M+Na]+	479.29925	216.6
[M-H]-	455.30275	223.1
[M+NH4]+	474.34385	227.8
[M+K]+	495.27319	219.4
[M+H-H2O]+	439.30729	207.9
[M+HCOO]-	501.30823	235.2
[M+CH3COO]-	515.32388	248.2
[M+Na-2H]-	477.28470	216.7
[M]+	456.30948	218.0
[M]-	456.31058	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.31731

216.0

[M+Na]+

479.29925

216.6

[M-H]-

455.30275

223.1

[M+NH4]+

474.34385

227.8

[M+K]+

495.27319

219.4

[M+H-H2O]+

439.30729

207.9

[M+HCOO]-

501.30823

235.2

[M+CH3COO]-

515.32388

248.2

[M+Na-2H]-

477.28470

216.7

[M]+

456.30948

218.0

[M]-

456.31058

218.0

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

83494-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe