PubChemLite - 70265-27-9 (C39H36N2O3)

Structural Information

Molecular Formula

SMILES

C1CNC(C2=CC(=C(C=C21)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CC5=CNC6=C5C=C(C=C6)OCC7=CC=CC=C7

InChI

InChI=1S/C39H36N2O3/c1-4-10-28(11-5-1)25-42-33-16-17-36-34(22-33)32(24-41-36)20-37-35-23-39(44-27-30-14-8-3-9-15-30)38(21-31(35)18-19-40-37)43-26-29-12-6-2-7-13-29/h1-17,21-24,37,40-41H,18-20,25-27H2

InChIKey

QKKQWXVONFBBNO-UHFFFAOYSA-N

Compound name

6,7-bis(phenylmethoxy)-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

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]+	581.27988	241.1
[M+Na]+	603.26182	243.5
[M-H]-	579.26532	251.0
[M+NH4]+	598.30642	241.6
[M+K]+	619.23576	233.3
[M+H-H2O]+	563.26986	225.4
[M+HCOO]-	625.27080	252.5
[M+CH3COO]-	639.28645	244.3
[M+Na-2H]-	601.24727	239.8
[M]+	580.27205	238.9
[M]-	580.27315	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.27988

241.1

[M+Na]+

603.26182

243.5

[M-H]-

579.26532

251.0

[M+NH4]+

598.30642

241.6

[M+K]+

619.23576

233.3

[M+H-H2O]+

563.26986

225.4

[M+HCOO]-

625.27080

252.5

[M+CH3COO]-

639.28645

244.3

[M+Na-2H]-

601.24727

239.8

[M]+

580.27205

238.9

[M]-

580.27315

238.9

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

70265-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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