CID 487425

(2s)-2-[[(2s)-4-amino-2-[[14-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-14-oxo-tetradecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C46H69N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C46H69N7O10/c1-30(2)26-35(43(59)50-34(42(48)58)27-32-20-14-12-15-21-32)51-45(61)41(31(3)54)53-40(57)25-19-11-9-7-5-4-6-8-10-18-24-39(56)49-36(29-38(47)55)44(60)52-37(46(62)63)28-33-22-16-13-17-23-33/h12-17,20-23,30-31,34-37,41,54H,4-11,18-19,24-29H2,1-3H3,(H2,47,55)(H2,48,58)(H,49,56)(H,50,59)(H,51,61)(H,52,60)(H,53,57)(H,62,63)/t31?,34-,35-,36-,37-,41-/m0/s1
InChIKey
XLELZMYRHLCZMC-HRJUAQGTSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[14-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-14-oxotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

879.5106 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.51788 293.1
[M+Na]+ 902.49982 291.5
[M-H]- 878.50332 298.8
[M+NH4]+ 897.54442 295.9
[M+K]+ 918.47376 286.0
[M+H-H2O]+ 862.50786 269.3
[M+HCOO]- 924.50880 295.9
[M+CH3COO]- 938.52445 326.4
[M+Na-2H]- 900.48527 332.4
[M]+ 879.51005 335.1
[M]- 879.51115 335.1
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.