CID 5277537

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

Structural Information

Molecular Formula
C50H70N6O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C50H70N6O8/c1-3-35(2)46(49(62)54-40(47(52)60)32-37-28-30-39(31-29-37)38-24-18-15-19-25-38)56-45(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-44(58)53-41(34-43(51)57)48(61)55-42(50(63)64)33-36-22-16-14-17-23-36/h14-19,22-25,28-31,35,40-42,46H,3-13,20-21,26-27,32-34H2,1-2H3,(H2,51,57)(H2,52,60)(H,53,58)(H,54,62)(H,55,61)(H,56,59)(H,63,64)/t35?,40-,41-,42-,46-/m0/s1
InChIKey
BXKPBMHCMBTFBC-FQPGFQCZSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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

882.5255 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.53278 296.4
[M+Na]+ 905.51472 298.9
[M-H]- 881.51822 301.8
[M+NH4]+ 900.55932 300.3
[M+K]+ 921.48866 290.7
[M+H-H2O]+ 865.52276 272.6
[M+HCOO]- 927.52370 300.3
[M+CH3COO]- 941.53935 326.7
[M+Na-2H]- 903.50017 333.2
[M]+ 882.52495 341.4
[M]- 882.52605 341.4
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.