PubChemLite - Schembl6441120 (C30H25N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=CC4=CC=CC=C4S3)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C30H25N3O4S/c1-37-23-12-11-21(25-17-20-9-5-6-10-24(20)38-25)27-26(23)22(18-31-27)28(34)30(36)33-15-13-32(14-16-33)29(35)19-7-3-2-4-8-19/h2-12,17-18,31H,13-16H2,1H3

InChIKey

HVYXVSMILBCMRE-UHFFFAOYSA-N

Compound name

1-[7-(1-benzothiophen-2-yl)-4-methoxy-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

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]+	524.16384	223.5
[M+Na]+	546.14578	230.0
[M-H]-	522.14928	233.7
[M+NH4]+	541.19038	229.7
[M+K]+	562.11972	223.4
[M+H-H2O]+	506.15382	214.2
[M+HCOO]-	568.15476	232.7
[M+CH3COO]-	582.17041	230.0
[M+Na-2H]-	544.13123	218.6
[M]+	523.15601	226.5
[M]-	523.15711	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.16384

223.5

[M+Na]+

546.14578

230.0

[M-H]-

522.14928

233.7

[M+NH4]+

541.19038

229.7

[M+K]+

562.11972

223.4

[M+H-H2O]+

506.15382

214.2

[M+HCOO]-

568.15476

232.7

[M+CH3COO]-

582.17041

230.0

[M+Na-2H]-

544.13123

218.6

[M]+

523.15601

226.5

[M]-

523.15711

226.5

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

Schembl6441120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe