PubChemLite - Schembl4940871 (C33H35N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)C(=O)NC5CCCC5)C6=CC=CC=C6O2

InChI

InChI=1S/C33H35N3O3/c1-33(2,3)24-18-16-22(17-19-24)30(37)32-36-28(26-10-6-7-11-29(26)39-32)20-27(35-36)21-12-14-23(15-13-21)31(38)34-25-8-4-5-9-25/h6-7,10-19,25,28,32H,4-5,8-9,20H2,1-3H3,(H,34,38)

InChIKey

BTMJCCYNKNLBSU-UHFFFAOYSA-N

Compound name

4-[5-(4-tert-butylbenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-cyclopentylbenzamide

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]+	522.27508	227.8
[M+Na]+	544.25702	229.8
[M-H]-	520.26052	239.2
[M+NH4]+	539.30162	233.5
[M+K]+	560.23096	224.7
[M+H-H2O]+	504.26506	217.2
[M+HCOO]-	566.26600	237.7
[M+CH3COO]-	580.28165	233.2
[M+Na-2H]-	542.24247	222.9
[M]+	521.26725	225.1
[M]-	521.26835	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.27508

227.8

[M+Na]+

544.25702

229.8

[M-H]-

520.26052

239.2

[M+NH4]+

539.30162

233.5

[M+K]+

560.23096

224.7

[M+H-H2O]+

504.26506

217.2

[M+HCOO]-

566.26600

237.7

[M+CH3COO]-

580.28165

233.2

[M+Na-2H]-

542.24247

222.9

[M]+

521.26725

225.1

[M]-

521.26835

225.1

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

Schembl4940871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe