1620758-32-8 (C23H27ClO7)

Structural Information

Molecular Formula

SMILES

C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)Cl

InChI

InChI=1S/C23H27ClO7/c24-18-6-3-14(22-20(27)21(28)23(31-22)19(26)11-25)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21+,22-,23+/m0/s1

InChIKey

RAQUDPJZAZMKRD-FZQLGJARSA-N

Compound name

(2S,3R,4R,5R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-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]+	451.151806	204.1
[M+Na]+	473.133748	208.1
[M-H]-	449.137254	213.2
[M+NH4]+	468.178353	211.7
[M+K]+	489.107688	205.1
[M+H-H2O]+	433.141790	198.5
[M+HCOO]-	495.142731	211.7
[M+CH3COO]-	509.158381	220.5
[M+Na-2H]-	471.119196	198.0
[M]+	450.14398142	205.6
[M]-	450.14507858	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.151806

204.1

[M+Na]+

473.133748

208.1

[M-H]-

449.137254

213.2

[M+NH4]+

468.178353

211.7

[M+K]+

489.107688

205.1

[M+H-H2O]+

433.141790

198.5

[M+HCOO]-

495.142731

211.7

[M+CH3COO]-

509.158381

220.5

[M+Na-2H]-

471.119196

198.0

[M]+

450.14398142

205.6

[M]-

450.14507858

205.6

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

1620758-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe