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

396
Patents

675.46045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.46773 251.2
[M+Na]+ 698.44967 261.1
[M-H]- 674.45317 256.4
[M+NH4]+ 693.49427 255.5
[M+K]+ 714.42361 259.6
[M+H-H2O]+ 658.45771 246.3
[M+HCOO]- 720.45865 235.9
[M+CH3COO]- 734.47430 285.0
[M+Na-2H]- 696.43512 237.6
[M]+ 675.45990 240.6
[M]- 675.46100 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