PubChemLite - 611194-19-5 (C25H23N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)NCC3=CC=CO3)N4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C25H23N3O5S/c1-14(28-24(31)16-8-2-3-9-17(16)25(28)32)21(29)27-23-20(18-10-4-5-11-19(18)34-23)22(30)26-13-15-7-6-12-33-15/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,26,30)(H,27,29)

InChIKey

CEXOUSIZEMHHKJ-UHFFFAOYSA-N

Compound name

2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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]+	478.14311	212.2
[M+Na]+	500.12505	217.6
[M-H]-	476.12855	224.2
[M+NH4]+	495.16965	224.3
[M+K]+	516.09899	215.1
[M+H-H2O]+	460.13309	207.1
[M+HCOO]-	522.13403	227.0
[M+CH3COO]-	536.14968	220.9
[M+Na-2H]-	498.11050	207.6
[M]+	477.13528	217.2
[M]-	477.13638	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14311

212.2

[M+Na]+

500.12505

217.6

[M-H]-

476.12855

224.2

[M+NH4]+

495.16965

224.3

[M+K]+

516.09899

215.1

[M+H-H2O]+

460.13309

207.1

[M+HCOO]-

522.13403

227.0

[M+CH3COO]-

536.14968

220.9

[M+Na-2H]-

498.11050

207.6

[M]+

477.13528

217.2

[M]-

477.13638

217.2

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

611194-19-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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