CID 6478580

(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-(4-methoxyphenyl)but-3-enyl]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(/C=C/C2=CC=C(C=C2)OC)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/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/h15-19,21,25-26,29,31-35,38-39,52H,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-,35?,38-,39-/m0/s1
InChIKey
JPWUMNIIUPVRND-FBOHJFQASA-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-(4-methoxyphenyl)hex-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

872.4895 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.49678 287.5
[M+Na]+ 895.47872 283.5
[M-H]- 871.48222 293.9
[M+NH4]+ 890.52332 289.5
[M+K]+ 911.45266 277.7
[M+H-H2O]+ 855.48676 263.8
[M+HCOO]- 917.48770 289.7
[M+CH3COO]- 931.50335 322.3
[M+Na-2H]- 893.46417 326.9
[M]+ 872.48895 325.0
[M]- 872.49005 325.0
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.