PubChemLite - Icariside i (C27H30O11)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

InChI

InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1

InChIKey

IYCPMVXIUPYNHI-WPKKLUCLSA-N

Compound name

3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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]+	531.18611	226.6
[M+Na]+	553.16805	231.5
[M-H]-	529.17155	231.4
[M+NH4]+	548.21265	226.5
[M+K]+	569.14199	231.8
[M+H-H2O]+	513.17609	216.5
[M+HCOO]-	575.17703	232.6
[M+CH3COO]-	589.19268	243.8
[M+Na-2H]-	551.15350	221.9
[M]+	530.17828	230.9
[M]-	530.17938	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18611

226.6

[M+Na]+

553.16805

231.5

[M-H]-

529.17155

231.4

[M+NH4]+

548.21265

226.5

[M+K]+

569.14199

231.8

[M+H-H2O]+

513.17609

216.5

[M+HCOO]-

575.17703

232.6

[M+CH3COO]-

589.19268

243.8

[M+Na-2H]-

551.15350

221.9

[M]+

530.17828

230.9

[M]-

530.17938

230.9

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

Icariside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe