PubChemLite - Chembl2367685 (C20H21Br4N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C[C@]2([C@H](C(=NO2)C(=O)NCCOC3=C(C=C(C=C3Br)C(CN)O)Br)O)OC=C1Br)Br

InChI

InChI=1S/C20H21Br4N3O7/c1-31-16-12(23)6-20(33-8-13(16)24)18(29)15(27-34-20)19(30)26-2-3-32-17-10(21)4-9(5-11(17)22)14(28)7-25/h4-5,8,14,18,28-29H,2-3,6-7,25H2,1H3,(H,26,30)/t14?,18-,20-/m0/s1

InChIKey

UAXHDVNKHYRWNX-ZACQIXQRSA-N

Compound name

(4S,5S)-N-[2-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]ethyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

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]+	731.81858	188.6
[M+Na]+	753.80052	189.9
[M-H]-	729.80402	192.4
[M+NH4]+	748.84512	192.6
[M+K]+	769.77446	181.1
[M+H-H2O]+	713.80856	202.2
[M+HCOO]-	775.80950	190.2
[M+CH3COO]-	789.82515	252.2
[M+Na-2H]-	751.78597	186.1
[M]+	730.81075	223.7
[M]-	730.81185	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.81858

188.6

[M+Na]+

753.80052

189.9

[M-H]-

729.80402

192.4

[M+NH4]+

748.84512

192.6

[M+K]+

769.77446

181.1

[M+H-H2O]+

713.80856

202.2

[M+HCOO]-

775.80950

190.2

[M+CH3COO]-

789.82515

252.2

[M+Na-2H]-

751.78597

186.1

[M]+

730.81075

223.7

[M]-

730.81185

223.7

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

Chembl2367685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe