CID 6475130

Chembl329846

Structural Information

Molecular Formula
C36H57N3O6S
SMILES
CC/C(=C/[C@H](C)CCOC(=O)CCCCCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)/C=C/[C@H]3[C@H](C=CC(=O)O3)C
InChI
InChI=1S/C36H57N3O6S/c1-4-28(18-19-30-27(3)17-20-34(42)45-30)24-26(2)21-23-44-33(41)16-10-8-6-5-7-9-13-22-37-32(40)15-12-11-14-31-35-29(25-46-31)38-36(43)39-35/h17-20,24,26-27,29-31,35H,4-16,21-23,25H2,1-3H3,(H,37,40)(H2,38,39,43)/b19-18+,28-24-/t26-,27+,29+,30+,31+,35+/m1/s1
InChIKey
KUTKZWWYLULYOG-DJHMZGROSA-N
Compound name
[(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienyl] 10-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.3968 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.40408 266.9
[M+Na]+ 682.38602 261.1
[M-H]- 658.38952 265.4
[M+NH4]+ 677.43062 265.9
[M+K]+ 698.35996 255.3
[M+H-H2O]+ 642.39406 259.2
[M+HCOO]- 704.39500 266.1
[M+CH3COO]- 718.41065 268.7
[M+Na-2H]- 680.37147 251.7
[M]+ 659.39625 269.8
[M]- 659.39735 269.8
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.