PubChemLite - 1807632-95-6 (C21H25BrO6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Br

InChI

InChI=1S/C21H25BrO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

InChIKey

UABOQFANGSVXKK-ADAARDCZSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	453.09072	201.6
[M+Na]+	475.07266	208.8
[M-H]-	451.07616	208.7
[M+NH4]+	470.11726	210.5
[M+K]+	491.04660	197.8
[M+H-H2O]+	435.08070	198.7
[M+HCOO]-	497.08164	212.1
[M+CH3COO]-	511.09729	220.3
[M+Na-2H]-	473.05811	200.2
[M]+	452.08289	219.2
[M]-	452.08399	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.09072

201.6

[M+Na]+

475.07266

208.8

[M-H]-

451.07616

208.7

[M+NH4]+

470.11726

210.5

[M+K]+

491.04660

197.8

[M+H-H2O]+

435.08070

198.7

[M+HCOO]-

497.08164

212.1

[M+CH3COO]-

511.09729

220.3

[M+Na-2H]-

473.05811

200.2

[M]+

452.08289

219.2

[M]-

452.08399

219.2

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

1807632-95-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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