PubChemLite - Schembl5030480 (C34H42N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC=C(C=C1)OCCCCCCOC2=CC=C(C=C2)C3=CC4=C(O3)C=C(C=C4)C(=NC(C)C)N)N

InChI

InChI=1S/C34H42N4O3/c1-23(2)37-33(35)26-13-17-30(18-14-26)40-20-8-6-5-7-19-39-29-15-11-25(12-16-29)31-21-27-9-10-28(22-32(27)41-31)34(36)38-24(3)4/h9-18,21-24H,5-8,19-20H2,1-4H3,(H2,35,37)(H2,36,38)

InChIKey

SXCDGFRFWDMNKW-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[4-[6-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]hexoxy]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]+	555.33298	246.9
[M+Na]+	577.31492	247.6
[M-H]-	553.31842	258.4
[M+NH4]+	572.35952	251.6
[M+K]+	593.28886	244.4
[M+H-H2O]+	537.32296	234.7
[M+HCOO]-	599.32390	268.8
[M+CH3COO]-	613.33955	269.5
[M+Na-2H]-	575.30037	242.4
[M]+	554.32515	252.1
[M]-	554.32625	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.33298

246.9

[M+Na]+

577.31492

247.6

[M-H]-

553.31842

258.4

[M+NH4]+

572.35952

251.6

[M+K]+

593.28886

244.4

[M+H-H2O]+

537.32296

234.7

[M+HCOO]-

599.32390

268.8

[M+CH3COO]-

613.33955

269.5

[M+Na-2H]-

575.30037

242.4

[M]+

554.32515

252.1

[M]-

554.32625

252.1

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

Schembl5030480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe