PubChemLite - Tei-9874 (C31H29NO5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)OC2=CC3=C(C=C2)C=C(C=C3)OC4=CC=C(C=C4)CC(=O)NC5=CC=CC=C5C(=O)O

InChI

InChI=1S/C31H29NO5/c33-30(32-29-9-5-4-8-28(29)31(34)35)18-21-10-14-25(15-11-21)37-27-17-13-22-19-26(16-12-23(22)20-27)36-24-6-2-1-3-7-24/h4-5,8-17,19-20,24H,1-3,6-7,18H2,(H,32,33)(H,34,35)

InChIKey

XNTHZBOCPVDIQB-UHFFFAOYSA-N

Compound name

2-[[2-[4-(6-cyclohexyloxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic 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]+	496.21184	218.4
[M+Na]+	518.19378	219.0
[M-H]-	494.19728	228.2
[M+NH4]+	513.23838	222.9
[M+K]+	534.16772	214.0
[M+H-H2O]+	478.20182	205.6
[M+HCOO]-	540.20276	232.8
[M+CH3COO]-	554.21841	223.6
[M+Na-2H]-	516.17923	217.7
[M]+	495.20401	215.0
[M]-	495.20511	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.21184

218.4

[M+Na]+

518.19378

219.0

[M-H]-

494.19728

228.2

[M+NH4]+

513.23838

222.9

[M+K]+

534.16772

214.0

[M+H-H2O]+

478.20182

205.6

[M+HCOO]-

540.20276

232.8

[M+CH3COO]-

554.21841

223.6

[M+Na-2H]-

516.17923

217.7

[M]+

495.20401

215.0

[M]-

495.20511

215.0

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

Tei-9874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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