CID 171119219

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

Structural Information

Molecular Formula
C40H76N2O6
SMILES
CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCCN)C(=O)O)OC(=O)CC(CCCCCCCC1CC1CCCCCC)O
InChI
InChI=1S/C40H76N2O6/c1-3-5-7-9-10-11-12-13-14-18-22-27-36(32-38(44)42-37(40(46)47)28-23-29-41)48-39(45)31-35(43)26-21-17-15-16-20-25-34-30-33(34)24-19-8-6-4-2/h33-37,43H,3-32,41H2,1-2H3,(H,42,44)(H,46,47)/t33?,34?,35?,36?,37-/m0/s1
InChIKey
NKGSAZLONXGXQJ-MPRLHPDLSA-N
Compound name
(2S)-5-amino-2-[3-[10-(2-hexylcyclopropyl)-3-hydroxydecanoyl]oxyhexadecanoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.5703 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.57758 268.8
[M+Na]+ 703.55952 276.3
[M-H]- 679.56302 262.2
[M+NH4]+ 698.60412 271.5
[M+K]+ 719.53346 277.1
[M+H-H2O]+ 663.56756 267.7
[M+HCOO]- 725.56850 260.0
[M+CH3COO]- 739.58415 281.5
[M+Na-2H]- 701.54497 253.3
[M]+ 680.56975 268.2
[M]- 680.57085 268.2
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.