CID 485287

Pam-(pbzf)-glu-leu-oh

Structural Information

Molecular Formula
C42H61N3O9
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C42H61N3O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(46)45-38(31-23-25-33(26-24-31)54-42(53)32-20-17-16-18-21-32)40(50)43-34(27-28-37(47)48)39(49)44-35(41(51)52)29-30(2)3/h16-18,20-21,23-26,30,34-35,38H,4-15,19,22,27-29H2,1-3H3,(H,43,50)(H,44,49)(H,45,46)(H,47,48)(H,51,52)/t34-,35-,38-/m0/s1
InChIKey
XEEQELVVXXXWDU-XFKJAIHHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-(4-benzoyloxyphenyl)-2-(hexadecanoylamino)acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.4408 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.44808 254.5
[M+Na]+ 774.43002 268.4
[M-H]- 750.43352 262.5
[M+NH4]+ 769.47462 267.1
[M+K]+ 790.40396 263.8
[M+H-H2O]+ 734.43806 258.1
[M+HCOO]- 796.43900 244.6
[M+CH3COO]- 810.45465 294.4
[M+Na-2H]- 772.41547 243.7
[M]+ 751.44025 248.5
[M]- 751.44135 248.5
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.