CID 5277522

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

Structural Information

Molecular Formula
C44H66N6O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C44H66N6O8/c1-3-31(2)40(43(56)48-34(41(46)54)28-32-22-16-14-17-23-32)50-39(53)27-21-13-11-9-7-5-4-6-8-10-12-20-26-38(52)47-35(30-37(45)51)42(55)49-36(44(57)58)29-33-24-18-15-19-25-33/h14-19,22-25,31,34-36,40H,3-13,20-21,26-30H2,1-2H3,(H2,45,51)(H2,46,54)(H,47,52)(H,48,56)(H,49,55)(H,50,53)(H,57,58)/t31?,34-,35-,36-,40-/m0/s1
InChIKey
UJYFABAOEDPGRY-CQSFKFOHSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.4942 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.50148 282.0
[M+Na]+ 829.48342 283.0
[M-H]- 805.48692 263.8
[M+NH4]+ 824.52802 261.1
[M+K]+ 845.45736 276.2
[M+H-H2O]+ 789.49146 259.4
[M+HCOO]- 851.49240 229.4
[M+CH3COO]- 865.50805 313.8
[M+Na-2H]- 827.46887 318.2
[M]+ 806.49365 322.9
[M]- 806.49475 322.9
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.