CID 6478584

(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-oxo-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
C43H64N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)/C=C/C2=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/C43H64N6O11/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/h9,11-12,15-16,19,21,25-26,29-33,37-38H,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-,37-,38-/m0/s1
InChIKey
XUHOJBZJYXVVDS-JBRQYEDNSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxo-6-phenylhex-5-en-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

840.4633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.47058 281.8
[M+Na]+ 863.45252 278.2
[M-H]- 839.45602 288.3
[M+NH4]+ 858.49712 284.1
[M+K]+ 879.42646 272.2
[M+H-H2O]+ 823.46056 258.1
[M+HCOO]- 885.46150 284.4
[M+CH3COO]- 899.47715 317.5
[M+Na-2H]- 861.43797 320.8
[M]+ 840.46275 321.5
[M]- 840.46385 321.5
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.