PubChemLite - Schembl3233853 (C32H37N3O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C(C)(C)C

InChI

InChI=1S/C32H37N3O2/c1-6-34(7-2)21-22-12-14-23(15-13-22)27-20-28-26-10-8-9-11-29(26)37-31(35(28)33-27)30(36)24-16-18-25(19-17-24)32(3,4)5/h8-19,28,31H,6-7,20-21H2,1-5H3

InChIKey

VYZGSHDPTUSDKU-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl)-[2-[4-(diethylaminomethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone

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]+	496.29585	229.5
[M+Na]+	518.27779	233.4
[M-H]-	494.28129	239.0
[M+NH4]+	513.32239	235.8
[M+K]+	534.25173	228.4
[M+H-H2O]+	478.28583	217.4
[M+HCOO]-	540.28677	241.5
[M+CH3COO]-	554.30242	235.7
[M+Na-2H]-	516.26324	227.6
[M]+	495.28802	231.8
[M]-	495.28912	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.29585

229.5

[M+Na]+

518.27779

233.4

[M-H]-

494.28129

239.0

[M+NH4]+

513.32239

235.8

[M+K]+

534.25173

228.4

[M+H-H2O]+

478.28583

217.4

[M+HCOO]-

540.28677

241.5

[M+CH3COO]-

554.30242

235.7

[M+Na-2H]-

516.26324

227.6

[M]+

495.28802

231.8

[M]-

495.28912

231.8

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

Schembl3233853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe