PubChemLite - 1-piperazinecarboxylic acid, 4-[4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]benzoyl]-, 1,1-dimethylethyl ester (C33H33FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)F

InChI

InChI=1S/C33H33FN4O5/c1-33(2,3)43-32(41)37-18-16-36(17-19-37)30(40)23-10-8-21(9-11-23)26-20-27-25-6-4-5-7-28(25)42-31(38(27)35-26)29(39)22-12-14-24(34)15-13-22/h4-15,27,31H,16-20H2,1-3H3

InChIKey

SUHVBQPEOJHLAG-UHFFFAOYSA-N

Compound name

tert-butyl 4-[4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]benzoyl]piperazine-1-carboxylate

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]+	585.25075	242.0
[M+Na]+	607.23269	244.2
[M-H]-	583.23619	249.0
[M+NH4]+	602.27729	240.2
[M+K]+	623.20663	239.6
[M+H-H2O]+	567.24073	227.4
[M+HCOO]-	629.24167	243.9
[M+CH3COO]-	643.25732	244.5
[M+Na-2H]-	605.21814	236.4
[M]+	584.24292	238.9
[M]-	584.24402	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.25075

242.0

[M+Na]+

607.23269

244.2

[M-H]-

583.23619

249.0

[M+NH4]+

602.27729

240.2

[M+K]+

623.20663

239.6

[M+H-H2O]+

567.24073

227.4

[M+HCOO]-

629.24167

243.9

[M+CH3COO]-

643.25732

244.5

[M+Na-2H]-

605.21814

236.4

[M]+

584.24292

238.9

[M]-

584.24402

238.9

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

1-piperazinecarboxylic acid, 4-[4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]benzoyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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