PubChemLite - Psychotridine (C55H62N10)

Structural Information

Molecular Formula

SMILES

CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

InChI

InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3

InChIKey

DVJSMVZSIBHXAO-UHFFFAOYSA-N

Compound name

3-methyl-5,8b-bis[3-methyl-5-(3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

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]+	863.52315	278.3
[M+Na]+	885.50509	288.6
[M-H]-	861.50859	275.4
[M+NH4]+	880.54969	281.0
[M+K]+	901.47903	294.7
[M+H-H2O]+	845.51313	265.1
[M+HCOO]-	907.51407	281.4
[M+CH3COO]-	921.52972	283.2
[M+Na-2H]-	883.49054	254.9
[M]+	862.51532	290.1
[M]-	862.51642	290.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.52315

278.3

[M+Na]+

885.50509

288.6

[M-H]-

861.50859

275.4

[M+NH4]+

880.54969

281.0

[M+K]+

901.47903

294.7

[M+H-H2O]+

845.51313

265.1

[M+HCOO]-

907.51407

281.4

[M+CH3COO]-

921.52972

283.2

[M+Na-2H]-

883.49054

254.9

[M]+

862.51532

290.1

[M]-

862.51642

290.1

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

Psychotridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe