PubChemLite - 3489db65zm (C22H25ClO8)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)[C@H](C2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl)O

InChI

InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18+,19+,20-,21+,22+/m1/s1

InChIKey

XLJINMDXOSTAIJ-HQZKGGBDSA-N

Compound name

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(R)-(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-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]+	453.13108	200.3
[M+Na]+	475.11302	207.0
[M-H]-	451.11652	204.8
[M+NH4]+	470.15762	211.4
[M+K]+	491.08696	204.8
[M+H-H2O]+	435.12106	195.8
[M+HCOO]-	497.12200	204.3
[M+CH3COO]-	511.13765	220.4
[M+Na-2H]-	473.09847	201.9
[M]+	452.12325	204.9
[M]-	452.12435	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13108

200.3

[M+Na]+

475.11302

207.0

[M-H]-

451.11652

204.8

[M+NH4]+

470.15762

211.4

[M+K]+

491.08696

204.8

[M+H-H2O]+

435.12106

195.8

[M+HCOO]-

497.12200

204.3

[M+CH3COO]-

511.13765

220.4

[M+Na-2H]-

473.09847

201.9

[M]+

452.12325

204.9

[M]-

452.12435

204.9

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

3489db65zm

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe