Petroformynic acid b (C47H68O4)

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\CCCCCCCCCCCCCC/C=C\C#CC(=O)O)O)O

InChI

InChI=1S/C47H68O4/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/h1,7,9,19,21,30,32,34,36-37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31,33,35H2,(H,50,51)/b9-7-,21-19-,34-30+,36-32-,41-37+/t45-,46-/m1/s1

InChIKey

BZLCFINUEDERAD-JCPHLTBWSA-N

Compound name

(4Z,20Z,26Z,30E,34S,43E,45S)-34,45-dihydroxyheptatetraconta-4,20,26,30,43-pentaen-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]+	697.519076	332.8
[M+Na]+	719.501018	333.5
[M-H]-	695.504524	330.4
[M+NH4]+	714.545623	332.6
[M+K]+	735.474958	334.5
[M+H-H2O]+	679.509060	332.6
[M+HCOO]-	741.510001	333.3
[M+CH3COO]-	755.525651	257.2
[M+Na-2H]-	717.486466	331.2
[M]+	696.51125142	332.3
[M]-	696.51234858	332.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.519076

332.8

[M+Na]+

719.501018

333.5

[M-H]-

695.504524

330.4

[M+NH4]+

714.545623

332.6

[M+K]+

735.474958

334.5

[M+H-H2O]+

679.509060

332.6

[M+HCOO]-

741.510001

333.3

[M+CH3COO]-

755.525651

257.2

[M+Na-2H]-

717.486466

331.2

[M]+

696.51125142

332.3

[M]-

696.51234858

332.3

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

Petroformynic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe