PubChemLite - Benzamide, n-[2-(dimethylamino)ethyl]-4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-methyl- (C29H29FN4O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C(=O)C1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H29FN4O3/c1-32(2)16-17-33(3)28(36)21-10-8-19(9-11-21)24-18-25-23-6-4-5-7-26(23)37-29(34(25)31-24)27(35)20-12-14-22(30)15-13-20/h4-15,25,29H,16-18H2,1-3H3

InChIKey

GYNJSTCWRXPUFQ-UHFFFAOYSA-N

Compound name

N-[2-(dimethylamino)ethyl]-4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-methylbenzamide

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]+	501.22966	223.7
[M+Na]+	523.21160	227.5
[M-H]-	499.21510	233.5
[M+NH4]+	518.25620	229.6
[M+K]+	539.18554	224.1
[M+H-H2O]+	483.21964	210.4
[M+HCOO]-	545.22058	238.1
[M+CH3COO]-	559.23623	230.2
[M+Na-2H]-	521.19705	221.2
[M]+	500.22183	225.4
[M]-	500.22293	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22966

223.7

[M+Na]+

523.21160

227.5

[M-H]-

499.21510

233.5

[M+NH4]+

518.25620

229.6

[M+K]+

539.18554

224.1

[M+H-H2O]+

483.21964

210.4

[M+HCOO]-

545.22058

238.1

[M+CH3COO]-

559.23623

230.2

[M+Na-2H]-

521.19705

221.2

[M]+

500.22183

225.4

[M]-

500.22293

225.4

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-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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