PubChemLite - Ubikuufisuhpfl-fmwakiamsa-n (C48H86O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC/C=C/CC(CC(=O)O)C(=O)OCCOCCOC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O

InChI

InChI=1S/C48H86O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47(52)53)42-46(51)56-39-37-55-38-40-57-48(54)44(41-45(49)50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,43-44H,3-30,35-42H2,1-2H3,(H,49,50)(H,52,53)/b33-31+,34-32+

InChIKey

UBIKUUFISUHPFL-FMWAKIAMSA-N

Compound name

(E)-3-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxycarbonyl]henicos-5-enoic 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]+	807.63448	295.9
[M+Na]+	829.61642	299.1
[M-H]-	805.61992	286.8
[M+NH4]+	824.66102	304.4
[M+K]+	845.59036	305.1
[M+H-H2O]+	789.62446	296.1
[M+HCOO]-	851.62540	287.2
[M+CH3COO]-	865.64105	295.6
[M+Na-2H]-	827.60187	276.2
[M]+	806.62665	296.3
[M]-	806.62775	296.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.63448

295.9

[M+Na]+

829.61642

299.1

[M-H]-

805.61992

286.8

[M+NH4]+

824.66102

304.4

[M+K]+

845.59036

305.1

[M+H-H2O]+

789.62446

296.1

[M+HCOO]-

851.62540

287.2

[M+CH3COO]-

865.64105

295.6

[M+Na-2H]-

827.60187

276.2

[M]+

806.62665

296.3

[M]-

806.62775

296.3

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

Ubikuufisuhpfl-fmwakiamsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe