PubChemLite - Eupalitin 3-galactoside (C23H24O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC

InChI

InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1

InChIKey

FFRYQAOUWMJQCX-LTGKLFRMSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,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]+	493.13405	212.0
[M+Na]+	515.11599	218.3
[M-H]-	491.11949	217.5
[M+NH4]+	510.16059	213.4
[M+K]+	531.08993	219.9
[M+H-H2O]+	475.12403	201.9
[M+HCOO]-	537.12497	220.2
[M+CH3COO]-	551.14062	235.0
[M+Na-2H]-	513.10144	210.7
[M]+	492.12622	217.9
[M]-	492.12732	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.13405

212.0

[M+Na]+

515.11599

218.3

[M-H]-

491.11949

217.5

[M+NH4]+

510.16059

213.4

[M+K]+

531.08993

219.9

[M+H-H2O]+

475.12403

201.9

[M+HCOO]-

537.12497

220.2

[M+CH3COO]-

551.14062

235.0

[M+Na-2H]-

513.10144

210.7

[M]+

492.12622

217.9

[M]-

492.12732

217.9

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

Eupalitin 3-galactoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe