CID 6478585

(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-4-(4-methoxyphenyl)-2-oxo-but-3-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C44H66N6O12
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=C(C=C2)OC)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/C44H66N6O12/c1-8-26(5)38(49-42(59)33(23-25(3)4)48-40(57)32(20-22-36(53)54)47-41(58)34(24-37(55)56)45-27(6)51)43(60)50-39(29-13-11-10-12-14-29)44(61)46-31(9-2)35(52)21-17-28-15-18-30(62-7)19-16-28/h15-19,21,25-26,29,31-34,38-39H,8-14,20,22-24H2,1-7H3,(H,45,51)(H,46,61)(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,53,54)(H,55,56)/b21-17+/t26-,31-,32+,33-,34-,38-,39-/m0/s1
InChIKey
SUQDUXYQUYDFOK-FORBHKIOSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(E,3S)-6-(4-methoxyphenyl)-4-oxohex-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

870.4739 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.48118 287.3
[M+Na]+ 893.46312 283.3
[M-H]- 869.46662 293.9
[M+NH4]+ 888.50772 289.4
[M+K]+ 909.43706 277.0
[M+H-H2O]+ 853.47116 263.7
[M+HCOO]- 915.47210 289.5
[M+CH3COO]- 929.48775 323.2
[M+Na-2H]- 891.44857 326.5
[M]+ 870.47335 325.4
[M]- 870.47445 325.4
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.