CID 5277553

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

Structural Information

Molecular Formula
C49H67F2N5O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC(=C(C=C2)F)F)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H67F2N5O7/c1-3-34(2)45(48(61)54-40(46(52)59)31-35-22-16-14-17-23-35)56-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)53-41(33-37-28-29-38(50)39(51)30-37)47(60)55-42(49(62)63)32-36-24-18-15-19-25-36/h14-19,22-25,28-30,34,40-42,45H,3-13,20-21,26-27,31-33H2,1-2H3,(H2,52,59)(H,53,57)(H,54,61)(H,55,60)(H,56,58)(H,62,63)/t34?,40-,41-,42-,45-/m0/s1
InChIKey
MMOGNPHQARAIMS-ARDXAGEASA-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]-3-(3,4-difluorophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

875.50085 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.50813 262.1
[M+Na]+ 898.49007 281.1
[M-H]- 874.49357 273.4
[M+NH4]+ 893.53467 274.5
[M+K]+ 914.46401 275.2
[M+H-H2O]+ 858.49811 265.8
[M+HCOO]- 920.49905 250.1
[M+CH3COO]- 934.51470 323.2
[M+Na-2H]- 896.47552 333.0
[M]+ 875.50030 250.2
[M]- 875.50140 250.2
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.