PubChemLite - 35264-46-1 (C23H24BrN3O3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C[C@]2([C@H]1CC3=CNC4=CC=CC2=C34)OC)COC(=O)C5=CC(=CN=C5)Br

InChI

InChI=1S/C23H24BrN3O3/c1-27-12-14(13-30-22(28)16-6-17(24)11-25-9-16)8-23(29-2)18-4-3-5-19-21(18)15(10-26-19)7-20(23)27/h3-6,9-11,14,20,26H,7-8,12-13H2,1-2H3/t14-,20-,23+/m1/s1

InChIKey

LALVMGWGWJIGIR-ZTWLPKFNSA-N

Compound name

[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate

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]+	470.10738	206.1
[M+Na]+	492.08932	215.6
[M-H]-	468.09282	211.5
[M+NH4]+	487.13392	220.0
[M+K]+	508.06326	203.4
[M+H-H2O]+	452.09736	202.6
[M+HCOO]-	514.09830	215.1
[M+CH3COO]-	528.11395	215.1
[M+Na-2H]-	490.07477	208.9
[M]+	469.09955	225.6
[M]-	469.10065	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.10738

206.1

[M+Na]+

492.08932

215.6

[M-H]-

468.09282

211.5

[M+NH4]+

487.13392

220.0

[M+K]+

508.06326

203.4

[M+H-H2O]+

452.09736

202.6

[M+HCOO]-

514.09830

215.1

[M+CH3COO]-

528.11395

215.1

[M+Na-2H]-

490.07477

208.9

[M]+

469.09955

225.6

[M]-

469.10065

225.6

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

35264-46-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe