PubChemLite - Discorhabdin c . tfa (C18H13Br2N3O2)

Structural Information

Molecular Formula

SMILES

C1CN=C2C3=C1C=NC3=C(C4=C2C5(CCN4)C=C(C(=O)C(=C5)Br)Br)O

InChI

InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,22,25H,1-4H2

InChIKey

AQUBTUIPDMTCAG-UHFFFAOYSA-N

Compound name

2',6'-dibromo-8-hydroxyspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),8,10,12(16)-pentaene-3,4'-cyclohexa-2,5-diene]-1'-one

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]+	461.94472	177.2
[M+Na]+	483.92666	188.2
[M-H]-	459.93016	182.5
[M+NH4]+	478.97126	192.7
[M+K]+	499.90060	173.2
[M+H-H2O]+	443.93470	184.7
[M+HCOO]-	505.93564	184.3
[M+CH3COO]-	519.95129	187.8
[M+Na-2H]-	481.91211	182.8
[M]+	460.93689	209.9
[M]-	460.93799	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.94472

177.2

[M+Na]+

483.92666

188.2

[M-H]-

459.93016

182.5

[M+NH4]+

478.97126

192.7

[M+K]+

499.90060

173.2

[M+H-H2O]+

443.93470

184.7

[M+HCOO]-

505.93564

184.3

[M+CH3COO]-

519.95129

187.8

[M+Na-2H]-

481.91211

182.8

[M]+

460.93689

209.9

[M]-

460.93799

209.9

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

Discorhabdin c . tfa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe