PubChemLite - Isosakuranin (C22H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1

InChIKey

KEEWIHDTSNESJZ-ZJHVPRRPSA-N

Compound name

(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	449.14421	202.6
[M+Na]+	471.12615	207.5
[M-H]-	447.12965	208.2
[M+NH4]+	466.17075	206.3
[M+K]+	487.10009	207.6
[M+H-H2O]+	431.13419	193.3
[M+HCOO]-	493.13513	210.0
[M+CH3COO]-	507.15078	226.1
[M+Na-2H]-	469.11160	201.4
[M]+	448.13638	203.6
[M]-	448.13748	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14421

202.6

[M+Na]+

471.12615

207.5

[M-H]-

447.12965

208.2

[M+NH4]+

466.17075

206.3

[M+K]+

487.10009

207.6

[M+H-H2O]+

431.13419

193.3

[M+HCOO]-

493.13513

210.0

[M+CH3COO]-

507.15078

226.1

[M+Na-2H]-

469.11160

201.4

[M]+

448.13638

203.6

[M]-

448.13748

203.6

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

Isosakuranin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe