PubChemLite - Ralaniten acetate (C27H33ClO8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@H](COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC[C@@H](CCl)OC(=O)C)OC(=O)C

InChI

InChI=1S/C27H33ClO8/c1-18(29)32-16-26(36-20(3)31)17-34-24-12-8-22(9-13-24)27(4,5)21-6-10-23(11-7-21)33-15-25(14-28)35-19(2)30/h6-13,25-26H,14-17H2,1-5H3/t25-,26-/m1/s1

InChIKey

HGHVYYKTOXUQNT-CLJLJLNGSA-N

Compound name

[(2S)-2-acetyloxy-3-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate

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]+	521.19368	219.4
[M+Na]+	543.17562	221.9
[M-H]-	519.17912	225.0
[M+NH4]+	538.22022	225.7
[M+K]+	559.14956	220.9
[M+H-H2O]+	503.18366	211.2
[M+HCOO]-	565.18460	230.9
[M+CH3COO]-	579.20025	242.7
[M+Na-2H]-	541.16107	215.7
[M]+	520.18585	232.1
[M]-	520.18695	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19368

219.4

[M+Na]+

543.17562

221.9

[M-H]-

519.17912

225.0

[M+NH4]+

538.22022

225.7

[M+K]+

559.14956

220.9

[M+H-H2O]+

503.18366

211.2

[M+HCOO]-

565.18460

230.9

[M+CH3COO]-

579.20025

242.7

[M+Na-2H]-

541.16107

215.7

[M]+

520.18585

232.1

[M]-

520.18695

232.1

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

Ralaniten acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe