CID 3012161

(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]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C50H78N6O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C50H78N6O9/c1-34(2)30-40(47(61)55-42(50(64)65)33-38-26-20-17-21-27-38)52-43(58)28-22-14-12-10-8-6-7-9-11-13-15-23-29-44(59)56-45(36(5)57)49(63)54-41(31-35(3)4)48(62)53-39(46(51)60)32-37-24-18-16-19-25-37/h16-21,24-27,34-36,39-42,45,57H,6-15,22-23,28-33H2,1-5H3,(H2,51,60)(H,52,58)(H,53,62)(H,54,63)(H,55,61)(H,56,59)(H,64,65)/t36?,39-,40-,41-,42-,45-/m0/s1
InChIKey
HGKBBTGLMHLTCX-KRIUNDNRSA-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]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.583 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.59028 299.9
[M+Na]+ 929.57222 299.8
[M-H]- 905.57572 306.2
[M+NH4]+ 924.61682 303.3
[M+K]+ 945.54616 291.8
[M+H-H2O]+ 889.58026 276.3
[M+HCOO]- 951.58120 303.1
[M+CH3COO]- 965.59685 329.6
[M+Na-2H]- 927.55767 338.5
[M]+ 906.58245 343.9
[M]- 906.58355 343.9
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.