CID 11498521

Palmitoyl tripeptide-8

Structural Information

Molecular Formula
C37H61N9O4
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChI
InChI=1S/C37H61N9O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-33(47)44-32(25-29-26-41-27-43-29)36(50)46-31(24-28-19-15-14-16-20-28)35(49)45-30(34(38)48)21-18-23-42-37(39)40/h14-16,19-20,26-27,30-32H,2-13,17-18,21-25H2,1H3,(H2,38,48)(H,41,43)(H,44,47)(H,45,49)(H,46,50)(H4,39,40,42)/t30-,31+,32-/m0/s1
InChIKey
WBHUVOTYPRYBNG-QAXCHELISA-N
Compound name
N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

695.4847 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.491976 265.3
[M+Na]+ 718.473918 254.2
[M-H]- 694.477424 257.1
[M+NH4]+ 713.518523 250.8
[M+K]+ 734.447858 253.1
[M+H-H2O]+ 678.481960 251.7
[M+HCOO]- 740.482901 234.7
[M+CH3COO]- 754.498551 296.5
[M+Na-2H]- 716.459366 292.6
[M]+ 695.48415142 229.6
[M]- 695.48524858 229.6
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