(s)-4'-hydroxypropafenone-glucuronide (C27H35NO10)

Structural Information

Molecular Formula

SMILES

CCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C27H35NO10/c1-2-13-28-14-17(29)15-36-21-6-4-3-5-19(21)20(30)12-9-16-7-10-18(11-8-16)37-27-24(33)22(31)23(32)25(38-27)26(34)35/h3-8,10-11,17,22-25,27-29,31-33H,2,9,12-15H2,1H3,(H,34,35)/t17-,22?,23?,24?,25?,27?/m0/s1

InChIKey

KFGOVXYTIFATAG-FKFCBFRNSA-N

Compound name

3,4,5-trihydroxy-6-[4-[3-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-oxopropyl]phenoxy]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]+	534.233376	224.0
[M+Na]+	556.215318	222.7
[M-H]-	532.218824	226.2
[M+NH4]+	551.259923	223.1
[M+K]+	572.189258	222.5
[M+H-H2O]+	516.223360	213.5
[M+HCOO]-	578.224301	232.2
[M+CH3COO]-	592.239951	244.2
[M+Na-2H]-	554.200766	218.0
[M]+	533.22555142	225.0
[M]-	533.22664858	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.233376

224.0

[M+Na]+

556.215318

222.7

[M-H]-

532.218824

226.2

[M+NH4]+

551.259923

223.1

[M+K]+

572.189258

222.5

[M+H-H2O]+

516.223360

213.5

[M+HCOO]-

578.224301

232.2

[M+CH3COO]-

592.239951

244.2

[M+Na-2H]-

554.200766

218.0

[M]+

533.22555142

225.0

[M]-

533.22664858

225.0

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

(s)-4'-hydroxypropafenone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe