CID 485283

Pam-tyr-glu-tyr-oh

Structural Information

Molecular Formula
C39H57N3O9
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C39H57N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-35(45)40-33(26-28-16-20-30(43)21-17-28)38(49)41-32(24-25-36(46)47)37(48)42-34(39(50)51)27-29-18-22-31(44)23-19-29/h16-23,32-34,43-44H,2-15,24-27H2,1H3,(H,40,45)(H,41,49)(H,42,48)(H,46,47)(H,50,51)/t32-,33-,34-/m0/s1
InChIKey
RNJOEHUEDLBBGM-AFEGWXKPSA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.4095 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.41678 246.9
[M+Na]+ 734.39872 257.5
[M-H]- 710.40222 251.8
[M+NH4]+ 729.44332 251.7
[M+K]+ 750.37266 251.7
[M+H-H2O]+ 694.40676 247.0
[M+HCOO]- 756.40770 238.6
[M+CH3COO]- 770.42335 284.3
[M+Na-2H]- 732.38417 233.8
[M]+ 711.40895 237.6
[M]- 711.41005 237.6
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

No patent data available for this compound.