CID 129907481

Stearoyl-lys3-oh

Structural Information

Molecular Formula
C36H72N6O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C36H72N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33(43)40-30(23-17-20-27-37)34(44)41-31(24-18-21-28-38)35(45)42-32(36(46)47)25-19-22-29-39/h30-32H,2-29,37-39H2,1H3,(H,40,43)(H,41,44)(H,42,45)(H,46,47)/t30-,31-,32-/m0/s1
InChIKey
HPBRALGXCGEIHX-CPCREDONSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.5564 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.56368 260.9
[M+Na]+ 691.54562 273.5
[M-H]- 667.54912 265.4
[M+NH4]+ 686.59022 260.8
[M+K]+ 707.51956 270.1
[M+H-H2O]+ 651.55366 256.0
[M+HCOO]- 713.55460 240.8
[M+CH3COO]- 727.57025 291.9
[M+Na-2H]- 689.53107 246.4
[M]+ 668.55585 243.8
[M]- 668.55695 243.8
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.