CID 5277526

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

Structural Information

Molecular Formula
C44H66N6O8
SMILES
CCCC[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/c1-2-3-26-34(42(55)49-35(41(46)54)29-32-22-16-14-17-23-32)47-39(52)27-20-12-10-8-6-4-5-7-9-11-13-21-28-40(53)48-36(31-38(45)51)43(56)50-37(44(57)58)30-33-24-18-15-19-25-33/h14-19,22-25,34-37H,2-13,20-21,26-31H2,1H3,(H2,45,51)(H2,46,54)(H,47,52)(H,48,53)(H,49,55)(H,50,56)(H,57,58)/t34-,35-,36-,37-/m0/s1
InChIKey
YHUFZAVETNBMRH-BQYLNSIHSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-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

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.50148 251.2
[M+Na]+ 829.48342 269.8
[M-H]- 805.48692 264.7
[M+NH4]+ 824.52802 261.8
[M+K]+ 845.45736 262.8
[M+H-H2O]+ 789.49146 252.8
[M+HCOO]- 851.49240 233.7
[M+CH3COO]- 865.50805 313.2
[M+Na-2H]- 827.46887 317.1
[M]+ 806.49365 238.4
[M]- 806.49475 238.4
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.