CID 42607282

N-(3-(hexadecanoyloxy)-heptadecanoyl)-l-ornithine

Structural Information

Molecular Formula
C38H74N2O5
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)N[C@@H](CCCN)C(=O)O
InChI
InChI=1S/C38H74N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37(42)45-34(33-36(41)40-35(38(43)44)30-28-32-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,40,41)(H,43,44)/t34?,35-/m0/s1
InChIKey
GSCCUVDKVJUMTG-HTIIIDOHSA-N
Compound name
(2S)-5-amino-2-(3-hexadecanoyloxyheptadecanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.55975 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.56703 268.6
[M+Na]+ 661.54897 276.0
[M-H]- 637.55247 261.3
[M+NH4]+ 656.59357 270.9
[M+K]+ 677.52291 276.8
[M+H-H2O]+ 621.55701 267.0
[M+HCOO]- 683.55795 260.6
[M+CH3COO]- 697.57360 277.1
[M+Na-2H]- 659.53442 251.8
[M]+ 638.55920 262.2
[M]- 638.56030 262.2
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.