CID 5277528

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

Structural Information

Molecular Formula
C44H66N6O8
SMILES
CC(C)(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/c1-44(2,3)39(42(56)48-33(40(46)54)28-31-22-16-14-17-23-31)50-38(53)27-21-13-11-9-7-5-4-6-8-10-12-20-26-37(52)47-34(30-36(45)51)41(55)49-35(43(57)58)29-32-24-18-15-19-25-32/h14-19,22-25,33-35,39H,4-13,20-21,26-30H2,1-3H3,(H2,45,51)(H2,46,54)(H,47,52)(H,48,56)(H,49,55)(H,50,53)(H,57,58)/t33-,34-,35-,39+/m0/s1
InChIKey
OHSZIFGPAMGOCJ-LEQHPHMVSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-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

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.50148 276.1
[M+Na]+ 829.48342 277.8
[M-H]- 805.48692 279.9
[M+NH4]+ 824.52802 253.8
[M+K]+ 845.45736 270.3
[M+H-H2O]+ 789.49146 253.5
[M+HCOO]- 851.49240 225.3
[M+CH3COO]- 865.50805 312.9
[M+Na-2H]- 827.46887 312.1
[M]+ 806.49365 315.4
[M]- 806.49475 315.4
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.