PubChemLite - 129953-19-1 (C28H28BrN3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C2C(=C3C(CN(C3=C1)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)C(N2)(C)C(=O)OC

InChI

InChI=1S/C28H28BrN3O9/c1-12(33)41-17-9-16-19(20-22(17)31-28(2,25(20)34)27(36)40-6)14(10-29)11-32(16)26(35)15-7-13-8-18(37-3)23(38-4)24(39-5)21(13)30-15/h7-9,14,30-31H,10-11H2,1-6H3

InChIKey

FHZABVWOHCBVED-UHFFFAOYSA-N

Compound name

methyl 4-acetyloxy-8-(bromomethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-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]+	630.10818	233.3
[M+Na]+	652.09012	242.8
[M-H]-	628.09362	241.0
[M+NH4]+	647.13472	243.9
[M+K]+	668.06406	234.9
[M+H-H2O]+	612.09816	234.4
[M+HCOO]-	674.09910	242.6
[M+CH3COO]-	688.11475	254.6
[M+Na-2H]-	650.07557	227.9
[M]+	629.10035	261.3
[M]-	629.10145	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.10818

233.3

[M+Na]+

652.09012

242.8

[M-H]-

628.09362

241.0

[M+NH4]+

647.13472

243.9

[M+K]+

668.06406

234.9

[M+H-H2O]+

612.09816

234.4

[M+HCOO]-

674.09910

242.6

[M+CH3COO]-

688.11475

254.6

[M+Na-2H]-

650.07557

227.9

[M]+

629.10035

261.3

[M]-

629.10145

261.3

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

129953-19-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe