CID 10212452

Palmitoyl hexapeptide-12

Structural Information

Molecular Formula
C38H68N6O8
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChI
InChI=1S/C38H68N6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(45)42-33(26(2)3)36(50)39-24-31(46)43-34(27(4)5)37(51)41-28(6)38(52)44-23-20-21-29(44)35(49)40-25-32(47)48/h26-29,33-34H,7-25H2,1-6H3,(H,39,50)(H,40,49)(H,41,51)(H,42,45)(H,43,46)(H,47,48)/t28-,29-,33-,34-/m0/s1
InChIKey
JFSQSDAOQLNSQI-DTBJPNGVSA-N
Compound name
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5501
References

554
Patents

736.5099 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.51718 282.0
[M+Na]+ 759.49912 295.0
[M+NH4]+ 754.54372 292.9
[M+K]+ 775.47306 293.8
[M-H]- 735.50262 294.8
[M+Na-2H]- 757.48457 288.6
[M]+ 736.50935 288.7
[M]- 736.51045 288.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe