PubChemLite - 51517-45-4 (C28H16O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=C3C=CC4=CC(=O)C=CC4=C3OC5=C2C=CC6=C5C=CC(=C6)O)C(=O)O

InChI

InChI=1S/C28H16O5/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23/h1-14,29H,(H,31,32)

InChIKey

LFZLBQHTPRXHSQ-UHFFFAOYSA-N

Compound name

2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)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]+	433.10704	202.0
[M+Na]+	455.08898	213.3
[M-H]-	431.09248	211.5
[M+NH4]+	450.13358	212.2
[M+K]+	471.06292	207.8
[M+H-H2O]+	415.09702	190.5
[M+HCOO]-	477.09796	217.8
[M+CH3COO]-	491.11361	211.6
[M+Na-2H]-	453.07443	209.3
[M]+	432.09921	207.1
[M]-	432.10031	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.10704

202.0

[M+Na]+

455.08898

213.3

[M-H]-

431.09248

211.5

[M+NH4]+

450.13358

212.2

[M+K]+

471.06292

207.8

[M+H-H2O]+

415.09702

190.5

[M+HCOO]-

477.09796

217.8

[M+CH3COO]-

491.11361

211.6

[M+Na-2H]-

453.07443

209.3

[M]+

432.09921

207.1

[M]-

432.10031

207.1

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

51517-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe