CID 6480366

(2s)-2-[(e,1s)-12-cyclohexyl-1-[[(1s)-2-hydroxy-1-[[4-(4-methylphenoxy)phenyl]methyl]-2-oxo-ethyl]carbamoyl]-10-oxo-dodec-2-enyl]-2-hydroxy-butanedioic acid

Structural Information

Molecular Formula
C39H51NO10
SMILES
CC1=CC=C(C=C1)OC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCC3CCCCC3)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C39H51NO10/c1-27-15-21-31(22-16-27)50-32-23-18-29(19-24-32)25-34(37(45)46)40-36(44)33(39(49,38(47)48)26-35(42)43)14-10-5-3-2-4-9-13-30(41)20-17-28-11-7-6-8-12-28/h10,14-16,18-19,21-24,28,33-34,49H,2-9,11-13,17,20,25-26H2,1H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b14-10+/t33-,34+,39+/m1/s1
InChIKey
ARVSXXDVGZSILF-YGWJYFCNSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylphenoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.3513 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.35858 259.8
[M+Na]+ 716.34052 250.3
[M-H]- 692.34402 259.1
[M+NH4]+ 711.38512 232.4
[M+K]+ 732.31446 249.4
[M+H-H2O]+ 676.34856 249.4
[M+HCOO]- 738.34950 230.5
[M+CH3COO]- 752.36515 273.3
[M+Na-2H]- 714.32597 248.9
[M]+ 693.35075 258.3
[M]- 693.35185 258.3
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.