PubChemLite - Schembl3236642 (C34H30N4O3)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N)CC6=CC=C(C=C6)OC

InChI

InChI=1S/C34H30N4O3/c1-37(22-25-11-17-28(40-2)18-12-25)21-24-9-13-26(14-10-24)30-19-31-29-5-3-4-6-32(29)41-34(38(31)36-30)33(39)27-15-7-23(20-35)8-16-27/h3-18,31,34H,19,21-22H2,1-2H3

InChIKey

HIPPSCFBZKVVMW-UHFFFAOYSA-N

Compound name

4-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

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]+	543.23908	237.0
[M+Na]+	565.22102	244.3
[M-H]-	541.22452	244.9
[M+NH4]+	560.26562	239.1
[M+K]+	581.19496	233.6
[M+H-H2O]+	525.22906	216.6
[M+HCOO]-	587.23000	247.2
[M+CH3COO]-	601.24565	240.6
[M+Na-2H]-	563.20647	233.5
[M]+	542.23125	232.9
[M]-	542.23235	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.23908

237.0

[M+Na]+

565.22102

244.3

[M-H]-

541.22452

244.9

[M+NH4]+

560.26562

239.1

[M+K]+

581.19496

233.6

[M+H-H2O]+

525.22906

216.6

[M+HCOO]-

587.23000

247.2

[M+CH3COO]-

601.24565

240.6

[M+Na-2H]-

563.20647

233.5

[M]+

542.23125

232.9

[M]-

542.23235

232.9

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

Schembl3236642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe