CID 506574

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(1s)-1-ethyl-2-oxo-4-phenyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C43H66N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)CCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C43H66N6O11/c1-7-26(5)37(42(59)49-38(29-17-13-10-14-18-29)43(60)45-30(8-2)34(51)21-19-28-15-11-9-12-16-28)48-41(58)32(23-25(3)4)47-39(56)31(20-22-35(52)53)46-40(57)33(24-36(54)55)44-27(6)50/h9,11-12,15-16,25-26,29-33,37-38H,7-8,10,13-14,17-24H2,1-6H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/t26-,30-,31+,32-,33-,37-,38-/m0/s1
InChIKey
NYUASEKTQKNABI-QMCXKXPKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-phenylhexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.47894 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.48622 283.4
[M+Na]+ 865.46816 279.9
[M-H]- 841.47166 289.8
[M+NH4]+ 860.51276 285.7
[M+K]+ 881.44210 273.8
[M+H-H2O]+ 825.47620 259.7
[M+HCOO]- 887.47714 285.9
[M+CH3COO]- 901.49279 318.4
[M+Na-2H]- 863.45361 322.5
[M]+ 842.47839 323.1
[M]- 842.47949 323.1
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.