PubChemLite - Schembl3236331 (C34H34N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)CNCC5=CC=NC=C5)C6=CC=CC=C6O2

InChI

InChI=1S/C34H34N4O2/c1-34(2,3)27-14-12-26(13-15-27)32(39)33-38-30(28-6-4-5-7-31(28)40-33)20-29(37-38)25-10-8-23(9-11-25)21-36-22-24-16-18-35-19-17-24/h4-19,30,33,36H,20-22H2,1-3H3

InChIKey

RMCBQETVDIXCGI-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl)-[2-[4-[(pyridin-4-ylmethylamino)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]+	531.27548	234.4
[M+Na]+	553.25742	238.2
[M-H]-	529.26092	244.1
[M+NH4]+	548.30202	236.4
[M+K]+	569.23136	231.0
[M+H-H2O]+	513.26546	220.2
[M+HCOO]-	575.26640	244.7
[M+CH3COO]-	589.28205	239.1
[M+Na-2H]-	551.24287	234.3
[M]+	530.26765	233.6
[M]-	530.26875	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27548

234.4

[M+Na]+

553.25742

238.2

[M-H]-

529.26092

244.1

[M+NH4]+

548.30202

236.4

[M+K]+

569.23136

231.0

[M+H-H2O]+

513.26546

220.2

[M+HCOO]-

575.26640

244.7

[M+CH3COO]-

589.28205

239.1

[M+Na-2H]-

551.24287

234.3

[M]+

530.26765

233.6

[M]-

530.26875

233.6

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

Schembl3236331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe