CID 499866

(5r,9r)-8-{[(6s,2r,7r)-4-(2-cyclohexylethyl)-6-hydroxy-2-methyl(1,4-oxazaperhydroepin-7-yloxy)]methyl}-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C34H53NO6
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H](CN(C[C@H](O5)C)CCC6CCCCC6)O
InChI
InChI=1S/C34H53NO6/c1-21(2)28-14-25-15-32(19-36)27-11-10-22(3)26(27)16-33(25,34(28,32)31(38)39)20-40-30-29(37)18-35(17-23(4)41-30)13-12-24-8-6-5-7-9-24/h14,19,21-27,29-30,37H,5-13,15-18,20H2,1-4H3,(H,38,39)/t22-,23-,25?,26-,27-,29+,30-,32?,33?,34+/m1/s1
InChIKey
OLLVCHJWRWXKFS-CBTDDSDLSA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6S,7R)-4-(2-cyclohexylethyl)-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.38727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.39455 241.0
[M+Na]+ 594.37649 240.2
[M-H]- 570.37999 247.0
[M+NH4]+ 589.42109 253.5
[M+K]+ 610.35043 235.9
[M+H-H2O]+ 554.38453 235.5
[M+HCOO]- 616.38547 239.9
[M+CH3COO]- 630.40112 243.3
[M+Na-2H]- 592.36194 229.4
[M]+ 571.38672 234.7
[M]- 571.38782 234.7
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.