PubChemLite - 82802-95-7 (C28H29BrN2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3C4=CC(=C(C(=C4N=C(CN3CCC2=C1)C5=CC=C(C=C5)Br)OC)OC)OC)OC

InChI

InChI=1S/C28H29BrN2O5/c1-32-22-12-17-10-11-31-15-21(16-6-8-18(29)9-7-16)30-25-20(26(31)19(17)13-23(22)33-2)14-24(34-3)27(35-4)28(25)36-5/h6-9,12-14,26H,10-11,15H2,1-5H3

InChIKey

CEGUZFHZPIISMF-UHFFFAOYSA-N

Compound name

6-(4-bromophenyl)-2,3,4,12,13-pentamethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine

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]+	553.13328	228.3
[M+Na]+	575.11522	237.8
[M-H]-	551.11872	237.9
[M+NH4]+	570.15982	237.3
[M+K]+	591.08916	232.2
[M+H-H2O]+	535.12326	224.3
[M+HCOO]-	597.12420	239.2
[M+CH3COO]-	611.13985	236.7
[M+Na-2H]-	573.10067	229.5
[M]+	552.12545	249.5
[M]-	552.12655	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.13328

228.3

[M+Na]+

575.11522

237.8

[M-H]-

551.11872

237.9

[M+NH4]+

570.15982

237.3

[M+K]+

591.08916

232.2

[M+H-H2O]+

535.12326

224.3

[M+HCOO]-

597.12420

239.2

[M+CH3COO]-

611.13985

236.7

[M+Na-2H]-

573.10067

229.5

[M]+

552.12545

249.5

[M]-

552.12655

249.5

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

82802-95-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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