PubChemLite - Schembl4945466 (C29H26N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C29H26N4O5/c34-27(19-13-15-22(16-14-19)33(36)37)29-32-25(23-7-3-4-8-26(23)38-29)17-24(31-32)18-9-11-20(12-10-18)28(35)30-21-5-1-2-6-21/h3-4,7-16,21,25,29H,1-2,5-6,17H2,(H,30,35)

InChIKey

RBWWHWFHQIGHPM-UHFFFAOYSA-N

Compound name

N-cyclopentyl-4-[5-(4-nitrobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]benzamide

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]+	511.19758	215.9
[M+Na]+	533.17952	215.7
[M-H]-	509.18302	227.3
[M+NH4]+	528.22412	220.1
[M+K]+	549.15346	207.7
[M+H-H2O]+	493.18756	208.9
[M+HCOO]-	555.18850	229.2
[M+CH3COO]-	569.20415	239.1
[M+Na-2H]-	531.16497	215.3
[M]+	510.18975	210.7
[M]-	510.19085	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19758

215.9

[M+Na]+

533.17952

215.7

[M-H]-

509.18302

227.3

[M+NH4]+

528.22412

220.1

[M+K]+

549.15346

207.7

[M+H-H2O]+

493.18756

208.9

[M+HCOO]-

555.18850

229.2

[M+CH3COO]-

569.20415

239.1

[M+Na-2H]-

531.16497

215.3

[M]+

510.18975

210.7

[M]-

510.19085

210.7

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

Schembl4945466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe