111364-61-5 (C24H24O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=O)C3=C(C2=O)C(=CC=C3)O)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C24H24O13/c1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)14-6-5-7-15(29)19(14)20(17)31/h5-8,18,21-24,29H,9H2,1-4H3/t18-,21-,22+,23-,24-/m1/s1

InChIKey

CSKWWVYJAXDCIP-REXJZNOJSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl 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]+	521.128976	205.2
[M+Na]+	543.110918	209.2
[M-H]-	519.114424	211.5
[M+NH4]+	538.155523	209.4
[M+K]+	559.084858	213.2
[M+H-H2O]+	503.118960	196.8
[M+HCOO]-	565.119901	216.7
[M+CH3COO]-	579.135551	246.0
[M+Na-2H]-	541.096366	201.4
[M]+	520.12115142	214.9
[M]-	520.12224858	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.128976

205.2

[M+Na]+

543.110918

209.2

[M-H]-

519.114424

211.5

[M+NH4]+

538.155523

209.4

[M+K]+

559.084858

213.2

[M+H-H2O]+

503.118960

196.8

[M+HCOO]-

565.119901

216.7

[M+CH3COO]-

579.135551

246.0

[M+Na-2H]-

541.096366

201.4

[M]+

520.12115142

214.9

[M]-

520.12224858

214.9

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

111364-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe