PubChemLite - Chembl142248 (C40H42N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3C4(C(C5(C2C6(C5N(C4C3(C6C7=CC=CC=C7)CO)CC8=CC=CC=C8)CO)CO)C9=CC=CC=C9)CO

InChI

InChI=1S/C40H42N2O4/c43-23-37-31(29-17-9-3-10-18-29)38(24-44)34-40(26-46)32(30-19-11-4-12-20-30)39(25-45,33(37)41(34)21-27-13-5-1-6-14-27)35(37)42(36(38)40)22-28-15-7-2-8-16-28/h1-20,31-36,43-46H,21-26H2

InChIKey

MHLQADKLDLZTOZ-UHFFFAOYSA-N

Compound name

[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-diphenyl-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]+	615.32173	275.8
[M+Na]+	637.30367	274.4
[M-H]-	613.30717	275.8
[M+NH4]+	632.34827	273.6
[M+K]+	653.27761	273.2
[M+H-H2O]+	597.31171	248.5
[M+HCOO]-	659.31265	267.6
[M+CH3COO]-	673.32830	272.2
[M+Na-2H]-	635.28912	274.5
[M]+	614.31390	291.0
[M]-	614.31500	291.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.32173

275.8

[M+Na]+

637.30367

274.4

[M-H]-

613.30717

275.8

[M+NH4]+

632.34827

273.6

[M+K]+

653.27761

273.2

[M+H-H2O]+

597.31171

248.5

[M+HCOO]-

659.31265

267.6

[M+CH3COO]-

673.32830

272.2

[M+Na-2H]-

635.28912

274.5

[M]+

614.31390

291.0

[M]-

614.31500

291.0

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

Chembl142248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe