PubChemLite - Pinnatifinoside a (C21H18O9)

Structural Information

Molecular Formula

SMILES

C1[C@@]2([C@@H]([C@H]([C@@H](O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O

InChI

InChI=1S/C21H18O9/c22-7-15-18(26)20(27)21(30-15)8-28-14-6-12(25)16-11(24)5-13(29-19(16)17(14)21)9-1-3-10(23)4-2-9/h1-6,15,18,20,22-23,25-27H,7-8H2/t15-,18-,20+,21-/m0/s1

InChIKey

FOVMHAAPEQFGFL-MEGFKASBSA-N

Compound name

(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-furo[2,3-h]chromene-9,2'-oxolane]-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]+	415.10238	189.4
[M+Na]+	437.08432	199.1
[M-H]-	413.08782	197.7
[M+NH4]+	432.12892	200.7
[M+K]+	453.05826	198.0
[M+H-H2O]+	397.09236	185.4
[M+HCOO]-	459.09330	200.2
[M+CH3COO]-	473.10895	199.5
[M+Na-2H]-	435.06977	191.2
[M]+	414.09455	193.6
[M]-	414.09565	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.10238

189.4

[M+Na]+

437.08432

199.1

[M-H]-

413.08782

197.7

[M+NH4]+

432.12892

200.7

[M+K]+

453.05826

198.0

[M+H-H2O]+

397.09236

185.4

[M+HCOO]-

459.09330

200.2

[M+CH3COO]-

473.10895

199.5

[M+Na-2H]-

435.06977

191.2

[M]+

414.09455

193.6

[M]-

414.09565

193.6

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

Pinnatifinoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe