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]+ 696.49198 265.3
[M+Na]+ 718.47392 254.2
[M-H]- 694.47742 257.1
[M+NH4]+ 713.51852 250.8
[M+K]+ 734.44786 253.1
[M+H-H2O]+ 678.48196 251.7
[M+HCOO]- 740.48290 234.7
[M+CH3COO]- 754.49855 296.5
[M+Na-2H]- 716.45937 292.6
[M]+ 695.48415 229.6
[M]- 695.48525 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