PubChemLite - Jexckogbyylxkd-vzrbyoqmsa- (C24H24O14)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)OC)O)O)O)O)O

InChI

InChI=1S/C24H24O14/c1-8(25)35-7-14-16(28)19(31)21(33)24(37-14)36-13-6-11(27)15-18(30)20(32)22(38-23(15)17(13)29)9-3-4-10(26)12(5-9)34-2/h3-6,14,16,19,21,24,26-29,31-33H,7H2,1-2H3/t14-,16-,19+,21-,24-/m1/s1

InChIKey

JEXCKOGBYYLXKD-VZRBYOQMSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-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]+	537.12388	223.7
[M+Na]+	559.10582	228.3
[M-H]-	535.10932	220.5
[M+NH4]+	554.15042	225.4
[M+K]+	575.07976	221.6
[M+H-H2O]+	519.11386	209.2
[M+HCOO]-	581.11480	227.6
[M+CH3COO]-	595.13045	243.7
[M+Na-2H]-	557.09127	245.3
[M]+	536.11605	234.5
[M]-	536.11715	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.12388

223.7

[M+Na]+

559.10582

228.3

[M-H]-

535.10932

220.5

[M+NH4]+

554.15042

225.4

[M+K]+

575.07976

221.6

[M+H-H2O]+

519.11386

209.2

[M+HCOO]-

581.11480

227.6

[M+CH3COO]-

595.13045

243.7

[M+Na-2H]-

557.09127

245.3

[M]+

536.11605

234.5

[M]-

536.11715

234.5

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

Jexckogbyylxkd-vzrbyoqmsa-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe