CID 91865018

Myristoyl hexapeptide-12

Structural Information

Molecular Formula
C36H64N6O8
SMILES
CCCCCCCCCCCCCC(=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/C36H64N6O8/c1-7-8-9-10-11-12-13-14-15-16-17-20-28(43)40-31(24(2)3)34(48)37-22-29(44)41-32(25(4)5)35(49)39-26(6)36(50)42-21-18-19-27(42)33(47)38-23-30(45)46/h24-27,31-32H,7-23H2,1-6H3,(H,37,48)(H,38,47)(H,39,49)(H,40,43)(H,41,44)(H,45,46)/t26-,27-,31-,32-/m0/s1
InChIKey
BTPKYJOVNFVMQN-BAVAKQCBSA-N
Compound name
2-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

708.4786 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.48588 259.2
[M+Na]+ 731.46782 277.7
[M-H]- 707.47132 275.2
[M+NH4]+ 726.51242 275.0
[M+K]+ 747.44176 273.7
[M+H-H2O]+ 691.47586 261.9
[M+HCOO]- 753.47680 239.1
[M+CH3COO]- 767.49245 294.6
[M+Na-2H]- 729.45327 249.8
[M]+ 708.47805 250.2
[M]- 708.47915 250.2
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

patents stripe