CID 91864502

Myristoyl tripeptide-1

Structural Information

Molecular Formula
C29H52N6O4
SMILES
CCCCCCCCCCCCCC(=C)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C29H52N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)32-21-27(36)34-26(19-24-20-31-22-33-24)28(37)35-25(29(38)39)17-14-15-18-30/h20,22,25-26,32H,2-19,21,30H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)/t25-,26-/m0/s1
InChIKey
VPKUVDNRBJTWBL-UIOOFZCWSA-N
Compound name
(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

120
Patents

548.405 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.41228 239.4
[M+Na]+ 571.39422 232.6
[M-H]- 547.39772 234.2
[M+NH4]+ 566.43882 238.0
[M+K]+ 587.36816 229.1
[M+H-H2O]+ 531.40226 227.9
[M+HCOO]- 593.40320 229.7
[M+CH3COO]- 607.41885 259.7
[M+Na-2H]- 569.37967 229.9
[M]+ 548.40445 239.2
[M]- 548.40555 239.2
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