CID 485288

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

Structural Information

Molecular Formula
C40H61N3O7
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C40H61N3O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-36(44)41-34(28-30-22-23-31-19-17-18-20-32(31)27-30)39(48)42-33(24-25-37(45)46)38(47)43-35(40(49)50)26-29(2)3/h17-20,22-23,27,29,33-35H,4-16,21,24-26,28H2,1-3H3,(H,41,44)(H,42,48)(H,43,47)(H,45,46)(H,49,50)/t33-,34-,35-/m0/s1
InChIKey
DOLMDCKYNMQDQI-IMKBVMFZSA-N
Compound name
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-(hexadecanoylamino)-3-naphthalen-2-ylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

695.4509 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.45818 252.1
[M+Na]+ 718.44012 265.5
[M-H]- 694.44362 257.1
[M+NH4]+ 713.48472 261.1
[M+K]+ 734.41406 261.2
[M+H-H2O]+ 678.44816 254.5
[M+HCOO]- 740.44910 243.6
[M+CH3COO]- 754.46475 287.3
[M+Na-2H]- 716.42557 240.6
[M]+ 695.45035 244.6
[M]- 695.45145 244.6
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.