PubChemLite - Benzamide, n-[2-(tert-butylamino)ethyl]-4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-methyl- (C31H33FN4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NCCN(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/C31H33FN4O3/c1-31(2,3)33-17-18-35(4)29(38)22-11-9-20(10-12-22)25-19-26-24-7-5-6-8-27(24)39-30(36(26)34-25)28(37)21-13-15-23(32)16-14-21/h5-16,26,30,33H,17-19H2,1-4H3

InChIKey

IRFCLACIYBKPSL-UHFFFAOYSA-N

Compound name

N-[2-(tert-butylamino)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]+	529.26094	231.9
[M+Na]+	551.24288	235.2
[M-H]-	527.24638	240.4
[M+NH4]+	546.28748	236.3
[M+K]+	567.21682	231.0
[M+H-H2O]+	511.25092	219.3
[M+HCOO]-	573.25186	243.7
[M+CH3COO]-	587.26751	257.0
[M+Na-2H]-	549.22833	230.5
[M]+	528.25311	232.6
[M]-	528.25421	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.26094

231.9

[M+Na]+

551.24288

235.2

[M-H]-

527.24638

240.4

[M+NH4]+

546.28748

236.3

[M+K]+

567.21682

231.0

[M+H-H2O]+

511.25092

219.3

[M+HCOO]-

573.25186

243.7

[M+CH3COO]-

587.26751

257.0

[M+Na-2H]-

549.22833

230.5

[M]+

528.25311

232.6

[M]-

528.25421

232.6

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

Benzamide, n-[2-(tert-butylamino)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

Literature stripe

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