PubChemLite - 8-[3-(4-bromo-2,5-dioxo-pyrrol-3-yl)-1h-indol-2-yl]-n-(o-tolyl)octanamide (C27H28BrN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CCCCCCCC2=C(C3=CC=CC=C3N2)C4=C(C(=O)NC4=O)Br

InChI

InChI=1S/C27H28BrN3O3/c1-17-11-7-9-13-19(17)30-22(32)16-6-4-2-3-5-15-21-23(18-12-8-10-14-20(18)29-21)24-25(28)27(34)31-26(24)33/h7-14,29H,2-6,15-16H2,1H3,(H,30,32)(H,31,33,34)

InChIKey

HUQLBTTUVPCCJQ-UHFFFAOYSA-N

Compound name

8-[3-(4-bromo-2,5-dioxopyrrol-3-yl)-1H-indol-2-yl]-N-(2-methylphenyl)octanamide

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]+	522.13868	221.8
[M+Na]+	544.12062	230.4
[M-H]-	520.12412	230.1
[M+NH4]+	539.16522	232.2
[M+K]+	560.09456	215.4
[M+H-H2O]+	504.12866	218.7
[M+HCOO]-	566.12960	237.4
[M+CH3COO]-	580.14525	237.5
[M+Na-2H]-	542.10607	218.3
[M]+	521.13085	241.6
[M]-	521.13195	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.13868

221.8

[M+Na]+

544.12062

230.4

[M-H]-

520.12412

230.1

[M+NH4]+

539.16522

232.2

[M+K]+

560.09456

215.4

[M+H-H2O]+

504.12866

218.7

[M+HCOO]-

566.12960

237.4

[M+CH3COO]-

580.14525

237.5

[M+Na-2H]-

542.10607

218.3

[M]+

521.13085

241.6

[M]-

521.13195

241.6

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

8-[3-(4-bromo-2,5-dioxo-pyrrol-3-yl)-1h-indol-2-yl]-n-(o-tolyl)octanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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