Didocosyl hydrogen citrate (C50H96O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)OCCCCCCCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C50H96O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-56-48(53)46-50(55,45-47(51)52)49(54)57-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h55H,3-46H2,1-2H3,(H,51,52)

InChIKey

GAPKKWUPBDRGSG-UHFFFAOYSA-N

Compound name

5-docosoxy-3-docosoxycarbonyl-3-hydroxy-5-oxopentanoic 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]+	809.722876	298.2
[M+Na]+	831.704818	298.6
[M-H]-	807.708324	282.9
[M+NH4]+	826.749423	301.0
[M+K]+	847.678758	306.9
[M+H-H2O]+	791.712860	294.4
[M+HCOO]-	853.713801	294.6
[M+CH3COO]-	867.729451	299.1
[M+Na-2H]-	829.690266	275.8
[M]+	808.71505142	299.2
[M]-	808.71614858	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.722876

298.2

[M+Na]+

831.704818

298.6

[M-H]-

807.708324

282.9

[M+NH4]+

826.749423

301.0

[M+K]+

847.678758

306.9

[M+H-H2O]+

791.712860

294.4

[M+HCOO]-

853.713801

294.6

[M+CH3COO]-

867.729451

299.1

[M+Na-2H]-

829.690266

275.8

[M]+

808.71505142

299.2

[M]-

808.71614858

299.2

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

Didocosyl hydrogen citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe