PubChemLite - A-317491 (C33H27NO8)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1

InChIKey

VQGBOYBIENNKMI-LJAQVGFWSA-N

Compound name

5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic 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]+	566.18093	230.4
[M+Na]+	588.16287	241.8
[M+NH4]+	583.20747	233.6
[M+K]+	604.13681	237.1
[M-H]-	564.16637	236.0
[M+Na-2H]-	586.14832	237.0
[M]+	565.17310	233.2
[M]-	565.17420	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.18093

230.4

[M+Na]+

588.16287

241.8

[M+NH4]+

583.20747

233.6

[M+K]+

604.13681

237.1

[M-H]-

564.16637

236.0

[M+Na-2H]-

586.14832

237.0

[M]+

565.17310

233.2

[M]-

565.17420

233.2

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

A-317491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe