PubChemLite - 140447-60-5 (C32H36BrN5O9)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)Br)C(=O)OC

InChI

InChI=1S/C32H36BrN5O9/c1-32(30(41)46-6)28(39)23-18-13-17(33)15-38(20(18)14-21(25(23)35-32)47-31(42)37-9-7-36(2)8-10-37)29(40)19-11-16-12-22(43-3)26(44-4)27(45-5)24(16)34-19/h11-12,14,17,34-35H,7-10,13,15H2,1-6H3

InChIKey

APOTVNNRVQNZCK-UHFFFAOYSA-N

Compound name

methyl 8-bromo-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-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]+	714.17688	249.5
[M+Na]+	736.15882	254.9
[M-H]-	712.16232	255.7
[M+NH4]+	731.20342	251.7
[M+K]+	752.13276	247.3
[M+H-H2O]+	696.16686	247.2
[M+HCOO]-	758.16780	249.9
[M+CH3COO]-	772.18345	269.3
[M+Na-2H]-	734.14427	242.6
[M]+	713.16905	271.3
[M]-	713.17015	271.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.17688

249.5

[M+Na]+

736.15882

254.9

[M-H]-

712.16232

255.7

[M+NH4]+

731.20342

251.7

[M+K]+

752.13276

247.3

[M+H-H2O]+

696.16686

247.2

[M+HCOO]-

758.16780

249.9

[M+CH3COO]-

772.18345

269.3

[M+Na-2H]-

734.14427

242.6

[M]+

713.16905

271.3

[M]-

713.17015

271.3

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

140447-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe