PubChemLite - Benzamide, n-[2-(dimethylamino)ethyl]-4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-benzyl- (C35H33FN4O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)F

InChI

InChI=1S/C35H33FN4O3/c1-38(2)20-21-39(23-24-8-4-3-5-9-24)34(42)27-14-12-25(13-15-27)30-22-31-29-10-6-7-11-32(29)43-35(40(31)37-30)33(41)26-16-18-28(36)19-17-26/h3-19,31,35H,20-23H2,1-2H3

InChIKey

WLBJPOIULMCWAC-UHFFFAOYSA-N

Compound name

N-benzyl-N-[2-(dimethylamino)ethyl]-4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-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]+	577.26094	241.8
[M+Na]+	599.24288	243.6
[M-H]-	575.24638	253.5
[M+NH4]+	594.28748	243.4
[M+K]+	615.21682	239.1
[M+H-H2O]+	559.25092	226.4
[M+HCOO]-	621.25186	254.9
[M+CH3COO]-	635.26751	246.2
[M+Na-2H]-	597.22833	238.3
[M]+	576.25311	242.3
[M]-	576.25421	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.26094

241.8

[M+Na]+

599.24288

243.6

[M-H]-

575.24638

253.5

[M+NH4]+

594.28748

243.4

[M+K]+

615.21682

239.1

[M+H-H2O]+

559.25092

226.4

[M+HCOO]-

621.25186

254.9

[M+CH3COO]-

635.26751

246.2

[M+Na-2H]-

597.22833

238.3

[M]+

576.25311

242.3

[M]-

576.25421

242.3

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

Benzamide, n-[2-(dimethylamino)ethyl]-4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-benzyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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