PubChemLite - Alpha-n-(3-(3-hydroxy)-octadecanoyloxy-octadecanoyl)-l-ornithine (C41H80N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H80N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-36(44)34-40(46)49-37(35-39(45)43-38(41(47)48)32-29-33-42)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,44H,3-35,42H2,1-2H3,(H,43,45)(H,47,48)/t36?,37?,38-/m1/s1

InChIKey

LMPSQQRBOPPPBK-QYZZXKJTSA-N

Compound name

(2R)-5-amino-2-[3-(3-hydroxyoctadecanoyloxy)octadecanoylamino]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]+	697.60888	277.2
[M+Na]+	719.59082	283.1
[M-H]-	695.59432	270.4
[M+NH4]+	714.63542	279.5
[M+K]+	735.56476	285.7
[M+H-H2O]+	679.59886	274.9
[M+HCOO]-	741.59980	264.0
[M+CH3COO]-	755.61545	285.4
[M+Na-2H]-	717.57627	259.0
[M]+	696.60105	270.2
[M]-	696.60215	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.60888

277.2

[M+Na]+

719.59082

283.1

[M-H]-

695.59432

270.4

[M+NH4]+

714.63542

279.5

[M+K]+

735.56476

285.7

[M+H-H2O]+

679.59886

274.9

[M+HCOO]-

741.59980

264.0

[M+CH3COO]-

755.61545

285.4

[M+Na-2H]-

717.57627

259.0

[M]+

696.60105

270.2

[M]-

696.60215

270.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe