PubChemLite - Schembl27612099 (C38H40N4O3)

Structural Information

Molecular Formula

SMILES

CN(CCCNC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=O)NCCCN(C)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C38H40N4O3/c1-41(33-11-5-3-6-12-33)27-9-25-39-37(43)31-19-15-29(16-20-31)35-23-24-36(45-35)30-17-21-32(22-18-30)38(44)40-26-10-28-42(2)34-13-7-4-8-14-34/h3-8,11-24H,9-10,25-28H2,1-2H3,(H,39,43)(H,40,44)

InChIKey

SMVQKBXFNNBFRB-UHFFFAOYSA-N

Compound name

N-[3-(N-methylanilino)propyl]-4-[5-[4-[3-(N-methylanilino)propylcarbamoyl]phenyl]furan-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]+	601.31734	251.3
[M+Na]+	623.29928	249.3
[M-H]-	599.30278	267.7
[M+NH4]+	618.34388	251.9
[M+K]+	639.27322	246.1
[M+H-H2O]+	583.30732	237.0
[M+HCOO]-	645.30826	273.9
[M+CH3COO]-	659.32391	274.3
[M+Na-2H]-	621.28473	248.5
[M]+	600.30951	253.6
[M]-	600.31061	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.31734

251.3

[M+Na]+

623.29928

249.3

[M-H]-

599.30278

267.7

[M+NH4]+

618.34388

251.9

[M+K]+

639.27322

246.1

[M+H-H2O]+

583.30732

237.0

[M+HCOO]-

645.30826

273.9

[M+CH3COO]-

659.32391

274.3

[M+Na-2H]-

621.28473

248.5

[M]+

600.30951

253.6

[M]-

600.31061

253.6

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

Schembl27612099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe