5-hydroxypropafenone-glucuronide (C27H35NO9)

Structural Information

Molecular Formula

SMILES

CCCNCC(COC1=C(C=C(C=C1)C2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)CCC3=CC=CC=C3)O

InChI

InChI=1S/C27H35NO9/c1-2-12-28-14-18(29)15-36-21-11-9-17(25-23(32)22(31)24(33)26(37-25)27(34)35)13-19(21)20(30)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-26,28-29,31-33H,2,8,10,12,14-15H2,1H3,(H,34,35)

InChIKey

SLGLVWJATIQNSS-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(3-phenylpropanoyl)phenyl]oxane-2-carboxylic 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]+	518.238476	222.6
[M+Na]+	540.220418	221.7
[M-H]-	516.223924	224.9
[M+NH4]+	535.265023	222.5
[M+K]+	556.194358	220.5
[M+H-H2O]+	500.228460	212.5
[M+HCOO]-	562.229401	230.8
[M+CH3COO]-	576.245051	241.7
[M+Na-2H]-	538.205866	216.2
[M]+	517.23065142	222.3
[M]-	517.23174858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.238476

222.6

[M+Na]+

540.220418

221.7

[M-H]-

516.223924

224.9

[M+NH4]+

535.265023

222.5

[M+K]+

556.194358

220.5

[M+H-H2O]+

500.228460

212.5

[M+HCOO]-

562.229401

230.8

[M+CH3COO]-

576.245051

241.7

[M+Na-2H]-

538.205866

216.2

[M]+

517.23065142

222.3

[M]-

517.23174858

222.3

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

5-hydroxypropafenone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe