PubChemLite - Schembl4945457 (C30H29N3O3S)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)C(=O)NC5CCCC5)C6=CC=CC=C6O2

InChI

InChI=1S/C30H29N3O3S/c1-37-23-16-14-20(15-17-23)28(34)30-33-26(24-8-4-5-9-27(24)36-30)18-25(32-33)19-10-12-21(13-11-19)29(35)31-22-6-2-3-7-22/h4-5,8-17,22,26,30H,2-3,6-7,18H2,1H3,(H,31,35)

InChIKey

CWKUWUTXUTUHHM-UHFFFAOYSA-N

Compound name

N-cyclopentyl-4-[5-(4-methylsulfanylbenzoyl)-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]+	512.20024	220.7
[M+Na]+	534.18218	224.9
[M-H]-	510.18568	232.5
[M+NH4]+	529.22678	228.0
[M+K]+	550.15612	219.6
[M+H-H2O]+	494.19022	211.7
[M+HCOO]-	556.19116	229.6
[M+CH3COO]-	570.20681	227.1
[M+Na-2H]-	532.16763	215.4
[M]+	511.19241	220.9
[M]-	511.19351	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20024

220.7

[M+Na]+

534.18218

224.9

[M-H]-

510.18568

232.5

[M+NH4]+

529.22678

228.0

[M+K]+

550.15612

219.6

[M+H-H2O]+

494.19022

211.7

[M+HCOO]-

556.19116

229.6

[M+CH3COO]-

570.20681

227.1

[M+Na-2H]-

532.16763

215.4

[M]+

511.19241

220.9

[M]-

511.19351

220.9

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

Schembl4945457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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