PubChemLite - Spinatoside (C23H22O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1

InChIKey

YIDAQAJEKNRLJS-QJAHINBCSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-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]+	523.10823	221.1
[M+Na]+	545.09017	225.6
[M-H]-	521.09367	217.9
[M+NH4]+	540.13477	222.8
[M+K]+	561.06411	219.1
[M+H-H2O]+	505.09821	204.7
[M+HCOO]-	567.09915	225.0
[M+CH3COO]-	581.11480	241.6
[M+Na-2H]-	543.07562	242.6
[M]+	522.10040	231.8
[M]-	522.10150	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.10823

221.1

[M+Na]+

545.09017

225.6

[M-H]-

521.09367

217.9

[M+NH4]+

540.13477

222.8

[M+K]+

561.06411

219.1

[M+H-H2O]+

505.09821

204.7

[M+HCOO]-

567.09915

225.0

[M+CH3COO]-

581.11480

241.6

[M+Na-2H]-

543.07562

242.6

[M]+

522.10040

231.8

[M]-

522.10150

231.8

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

Spinatoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe