PubChemLite - Nsc649147 (C23H22N2O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1C=CCON2C1C3=C(CC2)C4=CC=CC=C4N3S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C23H22N2O5S/c1-29-23(26)19-11-7-15-30-24-14-13-18-17-10-5-6-12-20(17)25(22(18)21(19)24)31(27,28)16-8-3-2-4-9-16/h2-12,19,21H,13-15H2,1H3

InChIKey

KDKJPSCEPZYYDT-UHFFFAOYSA-N

Compound name

methyl 18-(benzenesulfonyl)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),4,12,14,16-pentaene-3-carboxylate

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]+	439.13222	203.6
[M+Na]+	461.11416	211.1
[M-H]-	437.11766	212.3
[M+NH4]+	456.15876	213.5
[M+K]+	477.08810	211.5
[M+H-H2O]+	421.12220	196.9
[M+HCOO]-	483.12314	212.8
[M+CH3COO]-	497.13879	212.1
[M+Na-2H]-	459.09961	206.5
[M]+	438.12439	206.1
[M]-	438.12549	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.13222

203.6

[M+Na]+

461.11416

211.1

[M-H]-

437.11766

212.3

[M+NH4]+

456.15876

213.5

[M+K]+

477.08810

211.5

[M+H-H2O]+

421.12220

196.9

[M+HCOO]-

483.12314

212.8

[M+CH3COO]-

497.13879

212.1

[M+Na-2H]-

459.09961

206.5

[M]+

438.12439

206.1

[M]-

438.12549

206.1

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

Nsc649147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe