CID 485303

Pam-phe-ser-tyr-glu-leu-oh

Structural Information

Molecular Formula
C48H73N5O11
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C48H73N5O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-42(56)49-38(30-34-20-17-16-18-21-34)45(60)53-41(32-54)47(62)51-39(31-35-23-25-36(55)26-24-35)46(61)50-37(27-28-43(57)58)44(59)52-40(48(63)64)29-33(2)3/h16-18,20-21,23-26,33,37-41,54-55H,4-15,19,22,27-32H2,1-3H3,(H,49,56)(H,50,61)(H,51,62)(H,52,59)(H,53,60)(H,57,58)(H,63,64)/t37-,38-,39-,40-,41-/m0/s1
InChIKey
LEKVBJJYVTUQDW-LSLOANPCSA-N
Compound name
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

895.53064 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.53792 292.6
[M+Na]+ 918.51986 292.4
[M-H]- 894.52336 297.4
[M+NH4]+ 913.56446 295.2
[M+K]+ 934.49380 284.5
[M+H-H2O]+ 878.52790 269.6
[M+HCOO]- 940.52884 295.4
[M+CH3COO]- 954.54449 321.3
[M+Na-2H]- 916.50531 328.4
[M]+ 895.53009 329.3
[M]- 895.53119 329.3
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.