PubChemLite - Sagerinic acid (C36H32O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C(C2C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O)O

InChI

InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)

InChIKey

SUYLTDFWHNXGDX-UHFFFAOYSA-N

Compound name

2-[2-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

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]+	721.17628	252.5
[M+Na]+	743.15822	258.7
[M-H]-	719.16172	255.7
[M+NH4]+	738.20282	255.9
[M+K]+	759.13216	247.3
[M+H-H2O]+	703.16626	233.9
[M+HCOO]-	765.16720	257.4
[M+CH3COO]-	779.18285	260.8
[M+Na-2H]-	741.14367	275.6
[M]+	720.16845	275.6
[M]-	720.16955	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.17628

252.5

[M+Na]+

743.15822

258.7

[M-H]-

719.16172

255.7

[M+NH4]+

738.20282

255.9

[M+K]+

759.13216

247.3

[M+H-H2O]+

703.16626

233.9

[M+HCOO]-

765.16720

257.4

[M+CH3COO]-

779.18285

260.8

[M+Na-2H]-

741.14367

275.6

[M]+

720.16845

275.6

[M]-

720.16955

275.6

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

Sagerinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe