CID 3012165

(2s)-2-[[(2s)-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-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C53H76N6O10
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](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C53H76N6O10/c1-36(2)32-43(50(65)56-42(49(54)64)33-38-22-16-14-17-23-38)57-52(67)48(37(3)60)59-47(63)27-21-13-11-9-7-5-4-6-8-10-12-20-26-46(62)55-44(34-40-28-30-41(61)31-29-40)51(66)58-45(53(68)69)35-39-24-18-15-19-25-39/h14-19,22-25,28-31,36-37,42-45,48,60-61H,4-13,20-21,26-27,32-35H2,1-3H3,(H2,54,64)(H,55,62)(H,56,65)(H,57,67)(H,58,66)(H,59,63)(H,68,69)/t37?,42-,43-,44-,45-,48-/m0/s1
InChIKey
UIXKSYWQEXTNJK-LBZLEKPPSA-N
Compound name
(2S)-2-[[(2S)-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-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.5623 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.56958 306.7
[M+Na]+ 979.55152 307.5
[M-H]- 955.55502 313.2
[M+NH4]+ 974.59612 310.3
[M+K]+ 995.52546 299.6
[M+H-H2O]+ 939.55956 282.0
[M+HCOO]- 1001.5605 310.0
[M+CH3COO]- 1015.5762 335.0
[M+Na-2H]- 977.53697 344.7
[M]+ 956.56175 350.8
[M]- 956.56285 350.8
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.