PubChemLite - 141861-92-9 (C27H29BrN4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C3CC(CN(C3=CC(=C2N1)OC(=O)N(C)C)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Br

InChI

InChI=1S/C27H29BrN4O6/c1-13-7-17-16-10-15(28)12-32(19(16)11-20(23(17)29-13)38-27(34)31(2)3)26(33)18-8-14-9-21(35-4)24(36-5)25(37-6)22(14)30-18/h7-9,11,15,29-30H,10,12H2,1-6H3

InChIKey

DDJITWPWSWYGIU-UHFFFAOYSA-N

Compound name

[8-bromo-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinolin-4-yl] N,N-dimethylcarbamate

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]+	585.13438	231.1
[M+Na]+	607.11632	240.6
[M-H]-	583.11982	239.3
[M+NH4]+	602.16092	240.4
[M+K]+	623.09026	231.1
[M+H-H2O]+	567.12436	228.7
[M+HCOO]-	629.12530	242.7
[M+CH3COO]-	643.14095	252.8
[M+Na-2H]-	605.10177	227.9
[M]+	584.12655	256.9
[M]-	584.12765	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.13438

231.1

[M+Na]+

607.11632

240.6

[M-H]-

583.11982

239.3

[M+NH4]+

602.16092

240.4

[M+K]+

623.09026

231.1

[M+H-H2O]+

567.12436

228.7

[M+HCOO]-

629.12530

242.7

[M+CH3COO]-

643.14095

252.8

[M+Na-2H]-

605.10177

227.9

[M]+

584.12655

256.9

[M]-

584.12765

256.9

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

141861-92-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe