CID 171119220

Alpha-n-(3-hexadecanoyloxy-hexadecanoyl)-l-ornithine

Structural Information

Molecular Formula
C37H72N2O5
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)N[C@H](CCCN)C(=O)O
InChI
InChI=1S/C37H72N2O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30-36(41)44-33(32-35(40)39-34(37(42)43)29-27-31-38)28-25-23-21-19-17-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,39,40)(H,42,43)/t33?,34-/m1/s1
InChIKey
LHZOJGJLBHJYIJ-MUADHRSZSA-N
Compound name
(2R)-5-amino-2-(3-hexadecanoyloxyhexadecanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.5441 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.55138 265.3
[M+Na]+ 647.53332 272.9
[M-H]- 623.53682 258.4
[M+NH4]+ 642.57792 267.7
[M+K]+ 663.50726 273.4
[M+H-H2O]+ 607.54136 263.8
[M+HCOO]- 669.54230 257.7
[M+CH3COO]- 683.55795 274.4
[M+Na-2H]- 645.51877 249.0
[M]+ 624.54355 259.0
[M]- 624.54465 259.0
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.