CID 5277544

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-[(4-bromophenyl)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
C44H65BrN6O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)Br)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/C44H65BrN6O8/c1-3-30(2)40(43(57)49-34(41(47)55)27-32-23-25-33(45)26-24-32)51-39(54)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(53)48-35(29-37(46)52)42(56)50-36(44(58)59)28-31-19-15-14-16-20-31/h14-16,19-20,23-26,30,34-36,40H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,46,52)(H2,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,54)(H,58,59)/t30?,34-,35-,36-,40-/m0/s1
InChIKey
QUUPTVNZNWZSSH-SKRWQOGJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-bromophenyl)-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

884.4047 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.41198 289.8
[M+Na]+ 907.39392 290.8
[M-H]- 883.39742 293.7
[M+NH4]+ 902.43852 279.6
[M+K]+ 923.36786 283.9
[M+H-H2O]+ 867.40196 268.8
[M+HCOO]- 929.40290 249.3
[M+CH3COO]- 943.41855 315.1
[M+Na-2H]- 905.37937 323.8
[M]+ 884.40415 327.0
[M]- 884.40525 327.0
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.