PubChemLite - 129953-24-8 (C30H30BrN3O10)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2=C3C(CN(C3=CC(=C2N1)OC(=O)OCC=C)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)OC

InChI

InChI=1S/C30H30BrN3O10/c1-7-8-43-29(38)44-18-11-17-20(21-23(18)33-30(2,26(21)35)28(37)42-6)15(12-31)13-34(17)27(36)16-9-14-10-19(39-3)24(40-4)25(41-5)22(14)32-16/h7,9-11,15,32-33H,1,8,12-13H2,2-6H3

InChIKey

QNVSWMRGNIAQOP-UHFFFAOYSA-N

Compound name

methyl 8-(bromomethyl)-2-methyl-1-oxo-4-prop-2-enoxycarbonyloxy-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]+	672.11873	241.1
[M+Na]+	694.10067	249.3
[M-H]-	670.10417	248.3
[M+NH4]+	689.14527	249.8
[M+K]+	710.07461	241.7
[M+H-H2O]+	654.10871	241.9
[M+HCOO]-	716.10965	249.9
[M+CH3COO]-	730.12530	260.6
[M+Na-2H]-	692.08612	235.4
[M]+	671.11090	269.9
[M]-	671.11200	269.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.11873

241.1

[M+Na]+

694.10067

249.3

[M-H]-

670.10417

248.3

[M+NH4]+

689.14527

249.8

[M+K]+

710.07461

241.7

[M+H-H2O]+

654.10871

241.9

[M+HCOO]-

716.10965

249.9

[M+CH3COO]-

730.12530

260.6

[M+Na-2H]-

692.08612

235.4

[M]+

671.11090

269.9

[M]-

671.11200

269.9

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

129953-24-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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