PubChemLite - S55746 (C43H42N4O6)

Structural Information

Molecular Formula

SMILES

C1CCN2C(=C(C=C2C3=CC4=C(C=C3C(=O)N5CC6=CC=CC=C6C[C@H]5CN7CCOCC7)OCO4)C(=O)N(C8=CC=CC=C8)C9=CC=C(C=C9)O)C1

InChI

InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1

InChIKey

VYXJULKGMXJVGI-XIFFEERXSA-N

Compound name

N-(4-hydroxyphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

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]+	711.31768	249.6
[M+Na]+	733.29962	246.6
[M-H]-	709.30312	264.7
[M+NH4]+	728.34422	242.2
[M+K]+	749.27356	245.2
[M+H-H2O]+	693.30766	235.6
[M+HCOO]-	755.30860	249.6
[M+CH3COO]-	769.32425	250.1
[M+Na-2H]-	731.28507	239.7
[M]+	710.30985	243.7
[M]-	710.31095	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.31768

249.6

[M+Na]+

733.29962

246.6

[M-H]-

709.30312

264.7

[M+NH4]+

728.34422

242.2

[M+K]+

749.27356

245.2

[M+H-H2O]+

693.30766

235.6

[M+HCOO]-

755.30860

249.6

[M+CH3COO]-

769.32425

250.1

[M+Na-2H]-

731.28507

239.7

[M]+

710.30985

243.7

[M]-

710.31095

243.7

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

S55746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe