PubChemLite - Schembl3234725 (C31H28N4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)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/C31H28N4O4S/c1-40(37,38)25-12-10-24(11-13-25)30(36)31-35-28(26-4-2-3-5-29(26)39-31)18-27(34-35)23-8-6-21(7-9-23)19-33-20-22-14-16-32-17-15-22/h2-17,28,31,33H,18-20H2,1H3

InChIKey

YNFUUDNIXCMZCE-UHFFFAOYSA-N

Compound name

(4-methylsulfonylphenyl)-[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]+	553.19038	230.6
[M+Na]+	575.17232	236.4
[M-H]-	551.17582	241.0
[M+NH4]+	570.21692	232.5
[M+K]+	591.14626	230.2
[M+H-H2O]+	535.18036	218.8
[M+HCOO]-	597.18130	239.0
[M+CH3COO]-	611.19695	236.1
[M+Na-2H]-	573.15777	232.1
[M]+	552.18255	233.2
[M]-	552.18365	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.19038

230.6

[M+Na]+

575.17232

236.4

[M-H]-

551.17582

241.0

[M+NH4]+

570.21692

232.5

[M+K]+

591.14626

230.2

[M+H-H2O]+

535.18036

218.8

[M+HCOO]-

597.18130

239.0

[M+CH3COO]-

611.19695

236.1

[M+Na-2H]-

573.15777

232.1

[M]+

552.18255

233.2

[M]-

552.18365

233.2

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

Schembl3234725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe