CID 3012170

(2s)-2-[[(2r)-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfinyl-propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C48H74N6O10S
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)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C48H74N6O10S/c1-33(2)29-38(45(59)51-37(44(49)58)30-35-23-17-15-18-24-35)52-47(61)43(34(3)55)54-42(57)28-22-14-12-10-8-6-5-7-9-11-13-21-27-41(56)50-40(32-65(4)64)46(60)53-39(48(62)63)31-36-25-19-16-20-26-36/h15-20,23-26,33-34,37-40,43,55H,5-14,21-22,27-32H2,1-4H3,(H2,49,58)(H,50,56)(H,51,59)(H,52,61)(H,53,60)(H,54,57)(H,62,63)/t34?,37-,38-,39-,40-,43-,65?/m0/s1
InChIKey
OZIQHHZJASIKQB-WFAMNEHHSA-N
Compound name
(2S)-2-[[(2R)-2-[[16-[[(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]-16-oxohexadecanoyl]amino]-3-methylsulfinylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

926.51874 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.52602 300.2
[M+Na]+ 949.50796 301.2
[M-H]- 925.51146 307.1
[M+NH4]+ 944.55256 304.2
[M+K]+ 965.48190 292.7
[M+H-H2O]+ 909.51600 277.6
[M+HCOO]- 971.51694 304.0
[M+CH3COO]- 985.53259 328.4
[M+Na-2H]- 947.49341 338.6
[M]+ 926.51819 347.5
[M]- 926.51929 347.5
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.