PubChemLite - Schembl5034839 (C33H40N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC=C(C=C1)OCCCCCOC2=CC=CC(=C2)C3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N

InChI

InChI=1S/C33H40N4O3/c1-22(2)36-32(34)24-11-14-28(15-12-24)38-17-6-5-7-18-39-29-10-8-9-25(20-29)31-21-27-19-26(13-16-30(27)40-31)33(35)37-23(3)4/h8-16,19-23H,5-7,17-18H2,1-4H3,(H2,34,36)(H2,35,37)

InChIKey

KTDWJPPRIBUZEZ-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[3-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide

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]+	541.31734	242.6
[M+Na]+	563.29928	243.7
[M-H]-	539.30278	254.3
[M+NH4]+	558.34388	247.8
[M+K]+	579.27322	240.7
[M+H-H2O]+	523.30732	230.5
[M+HCOO]-	585.30826	264.8
[M+CH3COO]-	599.32391	266.7
[M+Na-2H]-	561.28473	238.6
[M]+	540.30951	247.5
[M]-	540.31061	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.31734

242.6

[M+Na]+

563.29928

243.7

[M-H]-

539.30278

254.3

[M+NH4]+

558.34388

247.8

[M+K]+

579.27322

240.7

[M+H-H2O]+

523.30732

230.5

[M+HCOO]-

585.30826

264.8

[M+CH3COO]-

599.32391

266.7

[M+Na-2H]-

561.28473

238.6

[M]+

540.30951

247.5

[M]-

540.31061

247.5

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

Schembl5034839

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe