PubChemLite - Chembl2367683 (C20H21Br4N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21Br4N3O6/c1-30-16-13(23)8-20(32-9-14(16)24)18(28)15(27-33-20)19(29)26-4-5-31-17-11(21)6-10(2-3-25)7-12(17)22/h6-7,9,18,28H,2-5,8,25H2,1H3,(H,26,29)/t18-,20-/m0/s1

InChIKey

HXZJJMWWLXYLEN-ICSRJNTNSA-N

Compound name

(4S,5S)-N-[2-[4-(2-aminoethyl)-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]+	715.82368	186.5
[M+Na]+	737.80562	188.5
[M-H]-	713.80912	190.9
[M+NH4]+	732.85022	191.1
[M+K]+	753.77956	179.5
[M+H-H2O]+	697.81366	200.4
[M+HCOO]-	759.81460	189.0
[M+CH3COO]-	773.83025	251.7
[M+Na-2H]-	735.79107	184.6
[M]+	714.81585	222.2
[M]-	714.81695	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.82368

186.5

[M+Na]+

737.80562

188.5

[M-H]-

713.80912

190.9

[M+NH4]+

732.85022

191.1

[M+K]+

753.77956

179.5

[M+H-H2O]+

697.81366

200.4

[M+HCOO]-

759.81460

189.0

[M+CH3COO]-

773.83025

251.7

[M+Na-2H]-

735.79107

184.6

[M]+

714.81585

222.2

[M]-

714.81695

222.2

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

Chembl2367683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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