CID 71587932

Palmitoyl tripeptide-38

Structural Information

Molecular Formula
C33H65N5O7S
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C33H65N5O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30(39)36-27(20-16-18-24-34)31(40)37-28(23-26-46(2,44)45)32(41)38-29(33(42)43)21-17-19-25-35/h27-29H,3-26,34-35H2,1-2H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t27-,28-,29-/m0/s1
InChIKey
RGXYBFJDNNODFP-AWCRTANDSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-4-methylsulfonylbutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

289
Patents

675.46045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.467726 251.2
[M+Na]+ 698.449668 261.1
[M-H]- 674.453174 256.4
[M+NH4]+ 693.494273 255.5
[M+K]+ 714.423608 259.6
[M+H-H2O]+ 658.457710 246.3
[M+HCOO]- 720.458651 235.9
[M+CH3COO]- 734.474301 285.0
[M+Na-2H]- 696.435116 237.6
[M]+ 675.45990142 240.6
[M]- 675.46099858 240.6
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

patents stripe