PubChemLite - Cr 727 (C30H44ClN3O3)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C30H44ClN3O3/c1-7-17-33(18-8-2)30(36)28(32-29(35)25-11-13-26(31)14-12-25)21-24-9-15-27(16-10-24)37-20-19-34(22(3)4)23(5)6/h9-16,22-23,28H,7-8,17-21H2,1-6H3,(H,32,35)

InChIKey

JLKPUGRGIWCHRL-UHFFFAOYSA-N

Compound name

4-chloro-N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide

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]+	530.31438	238.3
[M+Na]+	552.29632	237.2
[M-H]-	528.29982	245.2
[M+NH4]+	547.34092	244.5
[M+K]+	568.27026	234.7
[M+H-H2O]+	512.30436	228.2
[M+HCOO]-	574.30530	252.9
[M+CH3COO]-	588.32095	263.6
[M+Na-2H]-	550.28177	230.2
[M]+	529.30655	246.4
[M]-	529.30765	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.31438

238.3

[M+Na]+

552.29632

237.2

[M-H]-

528.29982

245.2

[M+NH4]+

547.34092

244.5

[M+K]+

568.27026

234.7

[M+H-H2O]+

512.30436

228.2

[M+HCOO]-

574.30530

252.9

[M+CH3COO]-

588.32095

263.6

[M+Na-2H]-

550.28177

230.2

[M]+

529.30655

246.4

[M]-

529.30765

246.4

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

Cr 727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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