PubChemLite - Schembl3240427 (C37H39N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)CN(C)CC5=CC=C(C=C5)OC)C6=CC=CC=C6O2

InChI

InChI=1S/C37H39N3O3/c1-37(2,3)29-18-16-28(17-19-29)35(41)36-40-33(31-8-6-7-9-34(31)43-36)22-32(38-40)27-14-10-25(11-15-27)23-39(4)24-26-12-20-30(42-5)21-13-26/h6-21,33,36H,22-24H2,1-5H3

InChIKey

SSCFBNUMZDBEPB-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl)-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]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]+	574.30641	247.3
[M+Na]+	596.28835	250.3
[M-H]-	572.29185	259.4
[M+NH4]+	591.33295	249.5
[M+K]+	612.26229	245.3
[M+H-H2O]+	556.29639	233.3
[M+HCOO]-	618.29733	258.4
[M+CH3COO]-	632.31298	252.0
[M+Na-2H]-	594.27380	244.4
[M]+	573.29858	249.7
[M]-	573.29968	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.30641

247.3

[M+Na]+

596.28835

250.3

[M-H]-

572.29185

259.4

[M+NH4]+

591.33295

249.5

[M+K]+

612.26229

245.3

[M+H-H2O]+

556.29639

233.3

[M+HCOO]-

618.29733

258.4

[M+CH3COO]-

632.31298

252.0

[M+Na-2H]-

594.27380

244.4

[M]+

573.29858

249.7

[M]-

573.29968

249.7

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

Schembl3240427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe