Jaceidin 4'-glucuronide (C24H24O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1

InChIKey

IXUDTZUOBGRRSD-NKUGBYDDSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	537.123876	218.3
[M+Na]+	559.105818	223.8
[M-H]-	535.109324	223.9
[M+NH4]+	554.150423	217.6
[M+K]+	575.079758	227.9
[M+H-H2O]+	519.113860	207.9
[M+HCOO]-	581.114801	225.5
[M+CH3COO]-	595.130451	245.6
[M+Na-2H]-	557.091266	246.7
[M]+	536.11605142	226.5
[M]-	536.11714858	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.123876

218.3

[M+Na]+

559.105818

223.8

[M-H]-

535.109324

223.9

[M+NH4]+

554.150423

217.6

[M+K]+

575.079758

227.9

[M+H-H2O]+

519.113860

207.9

[M+HCOO]-

581.114801

225.5

[M+CH3COO]-

595.130451

245.6

[M+Na-2H]-

557.091266

246.7

[M]+

536.11605142

226.5

[M]-

536.11714858

226.5

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

Jaceidin 4'-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe