PubChemLite - 530141-72-1 (C29H27NO8)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC2=CC(=C(C=C2)C(=O)C3=CC(=C(C=C3)OCC4=CC5=C(C=C4)C(=O)NO5)CCC(=O)O)O

InChI

InChI=1S/C29H27NO8/c31-24-15-21(37-20-3-1-2-4-20)8-10-22(24)28(34)19-6-11-25(18(14-19)7-12-27(32)33)36-16-17-5-9-23-26(13-17)38-30-29(23)35/h5-6,8-11,13-15,20,31H,1-4,7,12,16H2,(H,30,35)(H,32,33)

InChIKey

DALCQQSLNPLQFZ-UHFFFAOYSA-N

Compound name

3-[5-(4-cyclopentyloxy-2-hydroxybenzoyl)-2-[(3-oxo-1,2-benzoxazol-6-yl)methoxy]phenyl]propanoic 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]+	518.18093	218.1
[M+Na]+	540.16287	222.4
[M-H]-	516.16637	228.2
[M+NH4]+	535.20747	222.7
[M+K]+	556.13681	219.3
[M+H-H2O]+	500.17091	209.3
[M+HCOO]-	562.17185	232.5
[M+CH3COO]-	576.18750	237.3
[M+Na-2H]-	538.14832	213.4
[M]+	517.17310	222.0
[M]-	517.17420	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18093

218.1

[M+Na]+

540.16287

222.4

[M-H]-

516.16637

228.2

[M+NH4]+

535.20747

222.7

[M+K]+

556.13681

219.3

[M+H-H2O]+

500.17091

209.3

[M+HCOO]-

562.17185

232.5

[M+CH3COO]-

576.18750

237.3

[M+Na-2H]-

538.14832

213.4

[M]+

517.17310

222.0

[M]-

517.17420

222.0

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

530141-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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