CID 3012168

(2s)-2-[[(2s)-4-amino-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]-hydroxy-amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C48H73N7O11
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](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C48H73N7O11/c1-32(2)28-37(45(61)51-36(44(50)60)29-34-22-16-14-17-23-34)52-47(63)43(33(3)56)54-41(58)26-20-12-10-8-6-4-5-7-9-11-13-21-27-42(59)55(66)39(31-40(49)57)46(62)53-38(48(64)65)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,43,56,66H,4-13,20-21,26-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,58)(H,64,65)/t33?,36-,37-,38-,39-,43-/m0/s1
InChIKey
FVJIDQYGZIHSCE-BWUAHIICSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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]-hydroxyamino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

923.5368 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.54408 300.7
[M+Na]+ 946.52602 298.5
[M-H]- 922.52952 307.1
[M+NH4]+ 941.57062 303.4
[M+K]+ 962.49996 292.6
[M+H-H2O]+ 906.53406 276.5
[M+HCOO]- 968.53500 303.1
[M+CH3COO]- 982.55065 333.1
[M+Na-2H]- 944.51147 340.5
[M]+ 923.53625 342.4
[M]- 923.53735 342.4
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.