PubChemLite - Petroformynic acid c (C47H70O4)

Structural Information

Molecular Formula

SMILES

C#C[C@H](/C=C/CCCCCCC#C[C@@H](C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCCCCCC#CC(=O)O)O)O

InChI

InChI=1S/C47H70O4/c1-2-45(48)41-37-33-29-27-28-31-35-39-43-46(49)42-38-34-30-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-32-36-40-44-47(50)51/h1,7,9,19,21,30,34,37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31-33,35-36H2,(H,50,51)/b9-7-,21-19-,34-30+,41-37+/t45-,46-/m1/s1

InChIKey

BQLNMCQNOASKKE-SZBZILBQSA-N

Compound name

(20Z,26Z,30E,34S,43E,45S)-34,45-dihydroxyheptatetraconta-20,26,30,43-tetraen-2,32,35,46-tetraynoic 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]+	699.53468	333.0
[M+Na]+	721.51662	333.5
[M-H]-	697.52012	330.4
[M+NH4]+	716.56122	332.8
[M+K]+	737.49056	334.7
[M+H-H2O]+	681.52466	332.7
[M+HCOO]-	743.52560	333.3
[M+CH3COO]-	757.54125	257.4
[M+Na-2H]-	719.50207	331.3
[M]+	698.52685	332.5
[M]-	698.52795	332.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.53468

333.0

[M+Na]+

721.51662

333.5

[M-H]-

697.52012

330.4

[M+NH4]+

716.56122

332.8

[M+K]+

737.49056

334.7

[M+H-H2O]+

681.52466

332.7

[M+HCOO]-

743.52560

333.3

[M+CH3COO]-

757.54125

257.4

[M+Na-2H]-

719.50207

331.3

[M]+

698.52685

332.5

[M]-

698.52795

332.5

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

Petroformynic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe