CID 5277543

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

Structural Information

Molecular Formula
C45H65N7O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C#N)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/C45H65N7O8/c1-3-31(2)41(44(58)50-35(42(48)56)27-33-23-25-34(30-46)26-24-33)52-40(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-39(54)49-36(29-38(47)53)43(57)51-37(45(59)60)28-32-19-15-14-16-20-32/h14-16,19-20,23-26,31,35-37,41H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,47,53)(H2,48,56)(H,49,54)(H,50,58)(H,51,57)(H,52,55)(H,59,60)/t31?,35-,36-,37-,41-/m0/s1
InChIKey
XRUKRVREXHJCHA-YQLCRJELSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-cyanophenyl)-1-oxopropan-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

831.48944 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.49672 300.0
[M+Na]+ 854.47866 299.6
[M-H]- 830.48216 298.4
[M+NH4]+ 849.52326 301.0
[M+K]+ 870.45260 292.9
[M+H-H2O]+ 814.48670 278.1
[M+HCOO]- 876.48764 301.0
[M+CH3COO]- 890.50329 315.8
[M+Na-2H]- 852.46411 331.6
[M]+ 831.48889 335.4
[M]- 831.48999 335.4
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.