PubChemLite - Sagecoumarin (C27H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O

InChI

InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+

InChIKey

FGLLLJUSIHHQKZ-ZZXKWVIFSA-N

Compound name

2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]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]+	537.10274	218.7
[M+Na]+	559.08468	223.0
[M-H]-	535.08818	223.0
[M+NH4]+	554.12928	218.3
[M+K]+	575.05862	223.2
[M+H-H2O]+	519.09272	208.1
[M+HCOO]-	581.09366	228.4
[M+CH3COO]-	595.10931	240.2
[M+Na-2H]-	557.07013	216.4
[M]+	536.09491	223.6
[M]-	536.09601	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.10274

218.7

[M+Na]+

559.08468

223.0

[M-H]-

535.08818

223.0

[M+NH4]+

554.12928

218.3

[M+K]+

575.05862

223.2

[M+H-H2O]+

519.09272

208.1

[M+HCOO]-

581.09366

228.4

[M+CH3COO]-

595.10931

240.2

[M+Na-2H]-

557.07013

216.4

[M]+

536.09491

223.6

[M]-

536.09601

223.6

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

Sagecoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe