PubChemLite - 5-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3h-benz(e)indole (C25H24ClN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)N)CCl)OC)OC

InChI

InChI=1S/C25H24ClN3O4/c1-31-20-9-13-8-18(28-22(13)24(33-3)23(20)32-2)25(30)29-12-14(11-26)21-16-7-5-4-6-15(16)17(27)10-19(21)29/h4-10,14,28H,11-12,27H2,1-3H3

InChIKey

BMQWJFCUALXVCK-UHFFFAOYSA-N

Compound name

[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

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]+	466.15282	212.9
[M+Na]+	488.13476	223.5
[M-H]-	464.13826	219.6
[M+NH4]+	483.17936	225.5
[M+K]+	504.10870	216.5
[M+H-H2O]+	448.14280	205.1
[M+HCOO]-	510.14374	225.3
[M+CH3COO]-	524.15939	221.8
[M+Na-2H]-	486.12021	210.4
[M]+	465.14499	220.9
[M]-	465.14609	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.15282

212.9

[M+Na]+

488.13476

223.5

[M-H]-

464.13826

219.6

[M+NH4]+

483.17936

225.5

[M+K]+

504.10870

216.5

[M+H-H2O]+

448.14280

205.1

[M+HCOO]-

510.14374

225.3

[M+CH3COO]-

524.15939

221.8

[M+Na-2H]-

486.12021

210.4

[M]+

465.14499

220.9

[M]-

465.14609

220.9

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

5-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3h-benz(e)indole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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