CID 5277556

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

Structural Information

Molecular Formula
C50H68N6O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)C#N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C50H68N6O7/c1-3-36(2)46(49(61)54-41(47(52)59)32-37-22-16-14-17-23-37)56-45(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-44(57)53-42(33-39-28-30-40(35-51)31-29-39)48(60)55-43(50(62)63)34-38-24-18-15-19-25-38/h14-19,22-25,28-31,36,41-43,46H,3-13,20-21,26-27,32-34H2,1-2H3,(H2,52,59)(H,53,57)(H,54,61)(H,55,60)(H,56,58)(H,62,63)/t36?,41-,42-,43-,46-/m0/s1
InChIKey
JWZXJZIZGIWMBN-KDWWZYMBSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.51495 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.52223 305.9
[M+Na]+ 887.50417 308.0
[M-H]- 863.50767 305.0
[M+NH4]+ 882.54877 290.1
[M+K]+ 903.47811 299.1
[M+H-H2O]+ 847.51221 283.2
[M+HCOO]- 909.51315 267.5
[M+CH3COO]- 923.52880 317.8
[M+Na-2H]- 885.48962 335.9
[M]+ 864.51440 344.3
[M]- 864.51550 344.3
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.