1938057-70-5 (C23H27ClO9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)O[C@@H](CC(=O)O)CO

InChI

InChI=1S/C23H27ClO9/c24-17-6-3-13(23-22(31)21(30)20(29)18(11-26)33-23)8-14(17)7-12-1-4-15(5-2-12)32-16(10-25)9-19(27)28/h1-6,8,16,18,20-23,25-26,29-31H,7,9-11H2,(H,27,28)/t16-,18+,20+,21-,22+,23-/m0/s1

InChIKey

GHHGXSRQIRNVTA-YGYCNGQUSA-N

Compound name

(3S)-3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]-4-hydroxybutanoic acid

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]+	483.141646	207.2
[M+Na]+	505.123588	210.5
[M-H]-	481.127094	209.7
[M+NH4]+	500.168193	210.1
[M+K]+	521.097528	207.7
[M+H-H2O]+	465.131630	199.7
[M+HCOO]-	527.132571	211.0
[M+CH3COO]-	541.148221	227.1
[M+Na-2H]-	503.109036	202.1
[M]+	482.13382142	209.0
[M]-	482.13491858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.141646

207.2

[M+Na]+

505.123588

210.5

[M-H]-

481.127094

209.7

[M+NH4]+

500.168193

210.1

[M+K]+

521.097528

207.7

[M+H-H2O]+

465.131630

199.7

[M+HCOO]-

527.132571

211.0

[M+CH3COO]-

541.148221

227.1

[M+Na-2H]-

503.109036

202.1

[M]+

482.13382142

209.0

[M]-

482.13491858

209.0

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

1938057-70-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe