PubChemLite - (r)-2-hydroxy-n-((2s,3s,4r,z)-1,3,4-trihydroxydocos-6-en-2-yl)docosanamide (C44H87NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](C/C=C\CCCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h33,35,40-43,46-49H,3-32,34,36-39H2,1-2H3,(H,45,50)/b35-33-/t40-,41+,42+,43-/m0/s1

InChIKey

PNLCGFCOLOEMQU-XSUCAPSLSA-N

Compound name

(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-6-en-2-yl]docosanamide

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]+	710.66573	284.7
[M+Na]+	732.64767	286.6
[M-H]-	708.65117	271.4
[M+NH4]+	727.69227	281.7
[M+K]+	748.62161	291.8
[M+H-H2O]+	692.65571	280.3
[M+HCOO]-	754.65665	271.3
[M+CH3COO]-	768.67230	282.5
[M+Na-2H]-	730.63312	263.4
[M]+	709.65790	278.1
[M]-	709.65900	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.66573

284.7

[M+Na]+

732.64767

286.6

[M-H]-

708.65117

271.4

[M+NH4]+

727.69227

281.7

[M+K]+

748.62161

291.8

[M+H-H2O]+

692.65571

280.3

[M+HCOO]-

754.65665

271.3

[M+CH3COO]-

768.67230

282.5

[M+Na-2H]-

730.63312

263.4

[M]+

709.65790

278.1

[M]-

709.65900

278.1

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

(r)-2-hydroxy-n-((2s,3s,4r,z)-1,3,4-trihydroxydocos-6-en-2-yl)docosanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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