PubChemLite - Alpha-n-(3-octadecanoyloxy-octadecanoyl)-l-ornithine (C41H80N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)N[C@H](CCCN)C(=O)O

InChI

InChI=1S/C41H80N2O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-40(45)48-37(36-39(44)43-38(41(46)47)33-31-35-42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,43,44)(H,46,47)/t37?,38-/m1/s1

InChIKey

WPAJRUJTAKLMRH-YWIOZPJLSA-N

Compound name

(2R)-5-amino-2-(3-octadecanoyloxyoctadecanoylamino)pentanoic 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]+	681.61403	278.1
[M+Na]+	703.59597	285.1
[M-H]-	679.59947	269.7
[M+NH4]+	698.64057	280.4
[M+K]+	719.56991	287.2
[M+H-H2O]+	663.60401	276.3
[M+HCOO]-	725.60495	269.0
[M+CH3COO]-	739.62060	285.2
[M+Na-2H]-	701.58142	260.2
[M]+	680.60620	271.9
[M]-	680.60730	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.61403

278.1

[M+Na]+

703.59597

285.1

[M-H]-

679.59947

269.7

[M+NH4]+

698.64057

280.4

[M+K]+

719.56991

287.2

[M+H-H2O]+

663.60401

276.3

[M+HCOO]-

725.60495

269.0

[M+CH3COO]-

739.62060

285.2

[M+Na-2H]-

701.58142

260.2

[M]+

680.60620

271.9

[M]-

680.60730

271.9

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

Alpha-n-(3-octadecanoyloxy-octadecanoyl)-l-ornithine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe