CID 485304

Pam-phe-ser-(pbzf)-glu-leu-oh

Structural Information

Molecular Formula
C54H75N5O12
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C54H75N5O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-27-46(61)55-43(35-38-23-18-16-19-24-38)50(65)58-45(36-60)51(66)59-48(39-28-30-41(31-29-39)71-54(70)40-25-20-17-21-26-40)52(67)56-42(32-33-47(62)63)49(64)57-44(53(68)69)34-37(2)3/h16-21,23-26,28-31,37,42-45,48,60H,4-15,22,27,32-36H2,1-3H3,(H,55,61)(H,56,67)(H,57,64)(H,58,65)(H,59,66)(H,62,63)(H,68,69)/t42-,43-,44-,45-,48-/m0/s1
InChIKey
QCSPVSMFERHMBJ-OWNKYPRDSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-(4-benzoyloxyphenyl)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.5412 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.54848 307.9
[M+Na]+ 1008.5304 308.3
[M-H]- 984.53392 314.7
[M+NH4]+ 1003.5750 311.1
[M+K]+ 1024.5044 298.7
[M+H-H2O]+ 968.53846 283.2
[M+HCOO]- 1030.5394 310.9
[M+CH3COO]- 1044.5551 335.1
[M+Na-2H]- 1006.5159 343.9
[M]+ 985.54065 349.0
[M]- 985.54175 349.0
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

No patent data available for this compound.