CID 5277558

(2s)-2-[[(2s)-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-phenyl-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C50H71N5O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C50H71N5O7/c1-3-37(2)46(49(60)53-42(47(51)58)35-39-27-19-15-20-28-39)55-45(57)32-24-13-11-9-7-5-4-6-8-10-12-23-31-44(56)52-41(34-33-38-25-17-14-18-26-38)48(59)54-43(50(61)62)36-40-29-21-16-22-30-40/h14-22,25-30,37,41-43,46H,3-13,23-24,31-36H2,1-2H3,(H2,51,58)(H,52,56)(H,53,60)(H,54,59)(H,55,57)(H,61,62)/t37?,41-,42-,43-,46-/m0/s1
InChIKey
CCKKFKOQNOFKSU-HFHWWOGDSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

853.53534 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.54262 260.7
[M+Na]+ 876.52456 280.1
[M-H]- 852.52806 270.9
[M+NH4]+ 871.56916 272.6
[M+K]+ 892.49850 272.9
[M+H-H2O]+ 836.53260 264.8
[M+HCOO]- 898.53354 248.6
[M+CH3COO]- 912.54919 318.4
[M+Na-2H]- 874.51001 325.6
[M]+ 853.53479 250.9
[M]- 853.53589 250.9
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.