PubChemLite - Schembl5034705 (C33H40N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

MSUTWBOFMCQYSR-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[4-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-6-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.

Schembl5034705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe