CID 506575

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

Structural Information

Molecular Formula
C44H68N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)CCC2=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/C44H68N6O12/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/h15-16,18-19,25-26,29,31-34,38-39H,8-14,17,20-24H2,1-7H3,(H,45,51)(H,46,61)(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,53,54)(H,55,56)/t26-,31-,32+,33-,34-,38-,39-/m0/s1
InChIKey
JFRIUGPZAXSYSA-OOIROBJPSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-6-(4-methoxyphenyl)-4-oxohexan-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

872.4895 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.49678 288.9
[M+Na]+ 895.47872 285.0
[M-H]- 871.48222 295.4
[M+NH4]+ 890.52332 291.0
[M+K]+ 911.45266 278.6
[M+H-H2O]+ 855.48676 265.3
[M+HCOO]- 917.48770 291.1
[M+CH3COO]- 931.50335 324.1
[M+Na-2H]- 893.46417 328.2
[M]+ 872.48895 327.1
[M]- 872.49005 327.1
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.