PubChemLite - Ns00071082 (C23H23Br2NO5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN[C@@H](C2=C(C=CC(=C2)OC3=C(C=C(C=C3Br)CC(O)O)Br)O)O

InChI

InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1

InChIKey

KIRQJXNQGZAKGR-HSZRJFAPSA-N

Compound name

2-[3,5-dibromo-4-[4-hydroxy-3-[(R)-hydroxy-(2-phenylethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol

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]+	552.00158	202.6
[M+Na]+	573.98352	206.5
[M-H]-	549.98702	208.4
[M+NH4]+	569.02812	209.7
[M+K]+	589.95746	190.9
[M+H-H2O]+	533.99156	206.5
[M+HCOO]-	595.99250	211.4
[M+CH3COO]-	610.00815	235.7
[M+Na-2H]-	571.96897	201.6
[M]+	550.99375	234.6
[M]-	550.99485	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.00158

202.6

[M+Na]+

573.98352

206.5

[M-H]-

549.98702

208.4

[M+NH4]+

569.02812

209.7

[M+K]+

589.95746

190.9

[M+H-H2O]+

533.99156

206.5

[M+HCOO]-

595.99250

211.4

[M+CH3COO]-

610.00815

235.7

[M+Na-2H]-

571.96897

201.6

[M]+

550.99375

234.6

[M]-

550.99485

234.6

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

Ns00071082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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