PubChemLite - Chembl142249 (C42H46N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2C3(C4C5(C3N(C6C2(C(C6(C5C7=CC=C(C=C7)OC)CO)N4CC8=CC=CC=C8)CO)CC9=CC=CC=C9)CO)CO

InChI

InChI=1S/C42H46N2O6/c1-49-31-17-13-29(14-18-31)33-39(23-45)35-41(25-47)34(30-15-19-32(50-2)20-16-30)42(26-48)36(43(35)21-27-9-5-3-6-10-27)40(33,24-46)38(42)44(37(39)41)22-28-11-7-4-8-12-28/h3-20,33-38,45-48H,21-26H2,1-2H3

InChIKey

KHINCBPWOGOUFE-UHFFFAOYSA-N

Compound name

[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol

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]+	675.34288	291.1
[M+Na]+	697.32482	288.4
[M-H]-	673.32832	290.6
[M+NH4]+	692.36942	286.5
[M+K]+	713.29876	289.6
[M+H-H2O]+	657.33286	263.6
[M+HCOO]-	719.33380	281.5
[M+CH3COO]-	733.34945	286.2
[M+Na-2H]-	695.31027	288.4
[M]+	674.33505	309.2
[M]-	674.33615	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.34288

291.1

[M+Na]+

697.32482

288.4

[M-H]-

673.32832

290.6

[M+NH4]+

692.36942

286.5

[M+K]+

713.29876

289.6

[M+H-H2O]+

657.33286

263.6

[M+HCOO]-

719.33380

281.5

[M+CH3COO]-

733.34945

286.2

[M+Na-2H]-

695.31027

288.4

[M]+

674.33505

309.2

[M]-

674.33615

309.2

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

Chembl142249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe