CID 6478579

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(e,1s)-1-ethyl-2-hydroxy-4-phenyl-but-3-enyl]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(/C=C/C2=CC=CC=C2)O)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/h9,11-12,15-16,19,21,25-26,29-34,37-38,51H,7-8,10,13-14,17-18,20,22-24H2,1-6H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/b21-19+/t26-,30-,31+,32-,33-,34?,37-,38-/m0/s1
InChIKey
IPUUXRFVBPNOKN-BRHGJANQSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(E,3S)-4-hydroxy-6-phenylhex-5-en-3-yl]amino]-2-oxoethyl]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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.48622 282.0
[M+Na]+ 865.46816 278.2
[M-H]- 841.47166 288.2
[M+NH4]+ 860.51276 284.1
[M+K]+ 881.44210 272.8
[M+H-H2O]+ 825.47620 258.1
[M+HCOO]- 887.47714 284.4
[M+CH3COO]- 901.49279 316.6
[M+Na-2H]- 863.45361 321.1
[M]+ 842.47839 321.0
[M]- 842.47949 321.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.