CID 138454224

Alpha-n-(3-(11,12-cyclopropyl)-octadecanoyloxy-octadecanoyl)-l-ornithine

Structural Information

Molecular Formula
C42H80N2O5
SMILES
CCCCCCCCCCCCCCCC(CC(=O)N[C@H](CCCN)C(=O)O)OC(=O)CCCCCCCCCC1CC1CCCCCC
InChI
InChI=1S/C42H80N2O5/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-30-38(35-40(45)44-39(42(47)48)31-27-33-43)49-41(46)32-26-22-19-16-17-20-24-29-37-34-36(37)28-23-8-6-4-2/h36-39H,3-35,43H2,1-2H3,(H,44,45)(H,47,48)/t36?,37?,38?,39-/m1/s1
InChIKey
YOIMOXDAXKEVFE-SMPQUUMESA-N
Compound name
(2R)-5-amino-2-[3-[10-(2-hexylcyclopropyl)decanoyloxy]octadecanoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.60675 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.61403 276.5
[M+Na]+ 715.59597 284.7
[M-H]- 691.59947 267.7
[M+NH4]+ 710.64057 279.3
[M+K]+ 731.56991 285.8
[M+H-H2O]+ 675.60401 275.7
[M+HCOO]- 737.60495 270.9
[M+CH3COO]- 751.62060 286.3
[M+Na-2H]- 713.58142 260.5
[M]+ 692.60620 276.7
[M]- 692.60730 276.7
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.