N-despropylpropafenone-glucuronide (C24H29NO9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2OCC(CN)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C24H29NO9/c25-12-15(33-24-21(29)19(27)20(28)22(34-24)23(30)31)13-32-18-9-5-4-8-16(18)17(26)11-10-14-6-2-1-3-7-14/h1-9,15,19-22,24,27-29H,10-13,25H2,(H,30,31)

InChIKey

XFSUIZMTLRPJGK-UHFFFAOYSA-N

Compound name

6-[1-amino-3-[2-(3-phenylpropanoyl)phenoxy]propan-2-yl]oxy-3,4,5-trihydroxyoxane-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]+	476.191506	210.0
[M+Na]+	498.173448	210.1
[M-H]-	474.176954	213.4
[M+NH4]+	493.218053	211.9
[M+K]+	514.147388	209.6
[M+H-H2O]+	458.181490	200.0
[M+HCOO]-	520.182431	220.1
[M+CH3COO]-	534.198081	233.1
[M+Na-2H]-	496.158896	205.1
[M]+	475.18368142	209.1
[M]-	475.18477858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.191506

210.0

[M+Na]+

498.173448

210.1

[M-H]-

474.176954

213.4

[M+NH4]+

493.218053

211.9

[M+K]+

514.147388

209.6

[M+H-H2O]+

458.181490

200.0

[M+HCOO]-

520.182431

220.1

[M+CH3COO]-

534.198081

233.1

[M+Na-2H]-

496.158896

205.1

[M]+

475.18368142

209.1

[M]-

475.18477858

209.1

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

N-despropylpropafenone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe