CID 485284

Pam-tyr-glu-(pbzf)-oh

Structural Information

Molecular Formula
C45H59N3O10
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](C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C45H59N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-39(50)46-38(31-32-21-25-35(49)26-22-32)43(54)47-37(29-30-40(51)52)42(53)48-41(44(55)56)33-23-27-36(28-24-33)58-45(57)34-18-15-14-16-19-34/h14-16,18-19,21-28,37-38,41,49H,2-13,17,20,29-31H2,1H3,(H,46,50)(H,47,54)(H,48,53)(H,51,52)(H,55,56)/t37-,38-,41-/m0/s1
InChIKey
CLEHTHDJYYIIOL-PCXFPAGCSA-N
Compound name
(4S)-5-[[(S)-(4-benzoyloxyphenyl)-carboxymethyl]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

801.42004 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.42732 252.4
[M+Na]+ 824.40926 266.1
[M-H]- 800.41276 259.7
[M+NH4]+ 819.45386 262.3
[M+K]+ 840.38320 258.6
[M+H-H2O]+ 784.41730 276.7
[M+HCOO]- 846.41824 247.8
[M+CH3COO]- 860.43389 300.0
[M+Na-2H]- 822.39471 304.8
[M]+ 801.41949 245.6
[M]- 801.42059 245.6
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.