PubChemLite - 6958-72-1 (C25H32Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC(=C(C(=C1)Cl)O)CN2CCOCC2)C3=CC(=C(C(=C3)Cl)O)CN4CCOCC4

InChI

InChI=1S/C25H32Cl2N2O4/c1-25(2,19-11-17(23(30)21(26)13-19)15-28-3-7-32-8-4-28)20-12-18(24(31)22(27)14-20)16-29-5-9-33-10-6-29/h11-14,30-31H,3-10,15-16H2,1-2H3

InChIKey

KRZKRRFOZXOLDQ-UHFFFAOYSA-N

Compound name

2-chloro-4-[2-[3-chloro-4-hydroxy-5-(morpholin-4-ylmethyl)phenyl]propan-2-yl]-6-(morpholin-4-ylmethyl)phenol

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]+	495.18120	221.1
[M+Na]+	517.16314	224.9
[M-H]-	493.16664	227.4
[M+NH4]+	512.20774	222.4
[M+K]+	533.13708	220.1
[M+H-H2O]+	477.17118	209.8
[M+HCOO]-	539.17212	217.4
[M+CH3COO]-	553.18777	225.6
[M+Na-2H]-	515.14859	217.8
[M]+	494.17337	220.0
[M]-	494.17447	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18120

221.1

[M+Na]+

517.16314

224.9

[M-H]-

493.16664

227.4

[M+NH4]+

512.20774

222.4

[M+K]+

533.13708

220.1

[M+H-H2O]+

477.17118

209.8

[M+HCOO]-

539.17212

217.4

[M+CH3COO]-

553.18777

225.6

[M+Na-2H]-

515.14859

217.8

[M]+

494.17337

220.0

[M]-

494.17447

220.0

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

6958-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe