CID 15958552

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-2-cyclohexylethyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-4-phenylbutanoic acid acid

Structural Information

Molecular Formula
C52H79N7O10
SMILES
CC([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C52H79N7O10/c1-36(60)47(51(67)58-42(34-39-27-19-14-20-28-39)49(65)57-41(48(54)64)33-38-25-17-13-18-26-38)59-46(63)30-22-11-9-7-5-3-2-4-6-8-10-21-29-45(62)55-43(35-44(53)61)50(66)56-40(52(68)69)32-31-37-23-15-12-16-24-37/h12-13,15-18,23-26,36,39-43,47,60H,2-11,14,19-22,27-35H2,1H3,(H2,53,61)(H2,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,67)(H,59,63)(H,68,69)/t36?,40-,41-,42-,43-,47-/m0/s1
InChIKey
JLYKYCVSYOYURJ-NBQQZGBWSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

961.58887 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.59615 305.4
[M+Na]+ 984.57809 303.4
[M-H]- 960.58159 310.0
[M+NH4]+ 979.62269 307.6
[M+K]+ 1000.5520 298.7
[M+H-H2O]+ 944.58613 280.1
[M+HCOO]- 1006.5871 307.3
[M+CH3COO]- 1020.6027 338.6
[M+Na-2H]- 982.56354 344.6
[M]+ 961.58832 344.6
[M]- 961.58942 344.6
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.