CID 171119218

Alpha-n-(3-(11,12-methylene)-octadecanoyloxy-hexadecanoyl)-l-ornithine

Structural Information

Molecular Formula
C40H76N2O5
SMILES
CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCCN)C(=O)O)OC(=O)CCCCCCCCCC1CC1CCCCCC
InChI
InChI=1S/C40H76N2O5/c1-3-5-7-9-10-11-12-13-16-19-23-28-36(33-38(43)42-37(40(45)46)29-25-31-41)47-39(44)30-24-20-17-14-15-18-22-27-35-32-34(35)26-21-8-6-4-2/h34-37H,3-33,41H2,1-2H3,(H,42,43)(H,45,46)/t34?,35?,36?,37-/m0/s1
InChIKey
LCLDJNBUBVBTOM-ZVWHPUMQSA-N
Compound name
(2S)-5-amino-2-[3-[10-(2-hexylcyclopropyl)decanoyloxy]hexadecanoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.57544 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.58272 270.2
[M+Na]+ 687.56466 278.7
[M-H]- 663.56816 262.0
[M+NH4]+ 682.60926 272.9
[M+K]+ 703.53860 279.0
[M+H-H2O]+ 647.57270 269.5
[M+HCOO]- 709.57364 265.3
[M+CH3COO]- 723.58929 281.2
[M+Na-2H]- 685.55011 254.9
[M]+ 664.57489 270.3
[M]- 664.57599 270.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.