PubChemLite - Ikarisoside e (C26H26O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)C5=CC=C(C=C5)O)O)O)O

InChI

InChI=1S/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3/t11-,18-,20+,21+,25-/m0/s1

InChIKey

FRKNVAWDQIICIE-JVERBMLMSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrano[2,3-h]chromen-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]+	499.15988	220.6
[M+Na]+	521.14182	228.6
[M-H]-	497.14532	228.7
[M+NH4]+	516.18642	224.2
[M+K]+	537.11576	229.8
[M+H-H2O]+	481.14986	210.3
[M+HCOO]-	543.15080	226.1
[M+CH3COO]-	557.16645	227.4
[M+Na-2H]-	519.12727	221.1
[M]+	498.15205	224.9
[M]-	498.15315	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15988

220.6

[M+Na]+

521.14182

228.6

[M-H]-

497.14532

228.7

[M+NH4]+

516.18642

224.2

[M+K]+

537.11576

229.8

[M+H-H2O]+

481.14986

210.3

[M+HCOO]-

543.15080

226.1

[M+CH3COO]-

557.16645

227.4

[M+Na-2H]-

519.12727

221.1

[M]+

498.15205

224.9

[M]-

498.15315

224.9

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

Ikarisoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe