PubChemLite - Pd 124895 (C32H46O7)

Structural Information

Molecular Formula

SMILES

CC1C=CC(=O)OC1/C=C/C(=C\C(C)C/C=C/C(=C/C(CO)C(=O)C(C)C(C(C)C/C(=C/C(=O)O)/C)O)/C)/C

InChI

InChI=1S/C32H46O7/c1-20(15-22(3)11-13-28-24(5)12-14-30(36)39-28)9-8-10-21(2)17-27(19-33)32(38)26(7)31(37)25(6)16-23(4)18-29(34)35/h8,10-15,17-18,20,24-28,31,33,37H,9,16,19H2,1-7H3,(H,34,35)/b10-8+,13-11+,21-17+,22-15-,23-18+

InChIKey

OOQHBJFDAPXZJM-BBHORLQHSA-N

Compound name

(2E,10E,12E,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic 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]+	543.33162	216.4
[M+Na]+	565.31356	228.8
[M-H]-	541.31706	222.5
[M+NH4]+	560.35816	230.0
[M+K]+	581.28750	227.7
[M+H-H2O]+	525.32160	222.9
[M+HCOO]-	587.32254	215.3
[M+CH3COO]-	601.33819	250.0
[M+Na-2H]-	563.29901	209.9
[M]+	542.32379	215.3
[M]-	542.32489	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.33162

216.4

[M+Na]+

565.31356

228.8

[M-H]-

541.31706

222.5

[M+NH4]+

560.35816

230.0

[M+K]+

581.28750

227.7

[M+H-H2O]+

525.32160

222.9

[M+HCOO]-

587.32254

215.3

[M+CH3COO]-

601.33819

250.0

[M+Na-2H]-

563.29901

209.9

[M]+

542.32379

215.3

[M]-

542.32489

215.3

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

Pd 124895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe