PubChemLite - Schembl3233741 (C35H32N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NCCCCC2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C35H32N4O3/c1-41-29-19-17-28(18-20-29)37-21-5-4-6-24-9-13-26(14-10-24)31-22-32-30-7-2-3-8-33(30)42-35(39(32)38-31)34(40)27-15-11-25(23-36)12-16-27/h2-3,7-20,32,35,37H,4-6,21-22H2,1H3

InChIKey

RXGNHYVUCIJPIQ-UHFFFAOYSA-N

Compound name

4-[2-[4-[4-(4-methoxyanilino)butyl]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]+	557.25472	239.6
[M+Na]+	579.23666	246.5
[M-H]-	555.24016	246.1
[M+NH4]+	574.28126	240.7
[M+K]+	595.21060	234.5
[M+H-H2O]+	539.24470	219.2
[M+HCOO]-	601.24564	249.1
[M+CH3COO]-	615.26129	242.4
[M+Na-2H]-	577.22211	236.4
[M]+	556.24689	234.7
[M]-	556.24799	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.25472

239.6

[M+Na]+

579.23666

246.5

[M-H]-

555.24016

246.1

[M+NH4]+

574.28126

240.7

[M+K]+

595.21060

234.5

[M+H-H2O]+

539.24470

219.2

[M+HCOO]-

601.24564

249.1

[M+CH3COO]-

615.26129

242.4

[M+Na-2H]-

577.22211

236.4

[M]+

556.24689

234.7

[M]-

556.24799

234.7

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

Schembl3233741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe