CID 485296

Pam-ser-(2nal)-glu-(2nal)-oh

Structural Information

Molecular Formula
C50H66N4O9
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)O
InChI
InChI=1S/C50H66N4O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-45(56)51-44(34-55)49(61)53-42(32-35-24-26-37-19-15-17-21-39(37)30-35)48(60)52-41(28-29-46(57)58)47(59)54-43(50(62)63)33-36-25-27-38-20-16-18-22-40(38)31-36/h15-22,24-27,30-31,41-44,55H,2-14,23,28-29,32-34H2,1H3,(H,51,56)(H,52,60)(H,53,61)(H,54,59)(H,57,58)(H,62,63)/t41-,42-,43-,44-/m0/s1
InChIKey
NNLVYEVUTJZDNU-ITMZJIMRSA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.483 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.49028 284.4
[M+Na]+ 889.47222 288.4
[M-H]- 865.47572 288.5
[M+NH4]+ 884.51682 288.4
[M+K]+ 905.44616 279.1
[M+H-H2O]+ 849.48026 262.7
[M+HCOO]- 911.48120 288.8
[M+CH3COO]- 925.49685 315.9
[M+Na-2H]- 887.45767 315.8
[M]+ 866.48245 325.3
[M]- 866.48355 325.3
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.