PubChemLite - Picroside ii (C23H28O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3

InChIKey

AKNILCMFRRDTEY-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate

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]+	513.16028	214.5
[M+Na]+	535.14222	222.9
[M+NH4]+	530.18682	218.5
[M+K]+	551.11616	224.6
[M-H]-	511.14572	224.7
[M+Na-2H]-	533.12767	213.7
[M]+	512.15245	219.4
[M]-	512.15355	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16028

214.5

[M+Na]+

535.14222

222.9

[M+NH4]+

530.18682

218.5

[M+K]+

551.11616

224.6

[M-H]-

511.14572

224.7

[M+Na-2H]-

533.12767

213.7

[M]+

512.15245

219.4

[M]-

512.15355

219.4

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

Picroside ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe