PubChemLite - 4-[2-[4-[4-[(4-methoxyphenyl)methyl-methyl-amino]butyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile (C37H36N4O3)

Structural Information

Molecular Formula

SMILES

CN(CCCCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N)CC6=CC=C(C=C6)OC

InChI

InChI=1S/C37H36N4O3/c1-40(25-28-14-20-31(43-2)21-15-28)22-6-5-7-26-10-16-29(17-11-26)33-23-34-32-8-3-4-9-35(32)44-37(41(34)39-33)36(42)30-18-12-27(24-38)13-19-30/h3-4,8-21,34,37H,5-7,22-23,25H2,1-2H3

InChIKey

OBNGGXYGLXGGOA-UHFFFAOYSA-N

Compound name

4-[2-[4-[4-[(4-methoxyphenyl)methyl-methylamino]butyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

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]+	585.28603	247.7
[M+Na]+	607.26797	253.6
[M-H]-	583.27147	254.9
[M+NH4]+	602.31257	248.1
[M+K]+	623.24191	242.5
[M+H-H2O]+	567.27601	226.8
[M+HCOO]-	629.27695	256.9
[M+CH3COO]-	643.29260	250.1
[M+Na-2H]-	605.25342	242.9
[M]+	584.27820	244.2
[M]-	584.27930	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.28603

247.7

[M+Na]+

607.26797

253.6

[M-H]-

583.27147

254.9

[M+NH4]+

602.31257

248.1

[M+K]+

623.24191

242.5

[M+H-H2O]+

567.27601

226.8

[M+HCOO]-

629.27695

256.9

[M+CH3COO]-

643.29260

250.1

[M+Na-2H]-

605.25342

242.9

[M]+

584.27820

244.2

[M]-

584.27930

244.2

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

4-[2-[4-[4-[(4-methoxyphenyl)methyl-methyl-amino]butyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe