CID 499875

(5r,9r)-8-({(6s,2r,7r)-6-hydroxy-2-methyl-4-[(4-methyloxolan-2-yl)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
C32H49NO7
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)CC6CC(CO6)C)O
InChI
InChI=1S/C32H49NO7/c1-18(2)26-9-22-10-30(16-34)25-7-6-20(4)24(25)11-31(22,32(26,30)29(36)37)17-39-28-27(35)14-33(12-21(5)40-28)13-23-8-19(3)15-38-23/h9,16,18-25,27-28,35H,6-8,10-15,17H2,1-5H3,(H,36,37)/t19?,20-,21-,22?,23?,24-,25-,27+,28-,30?,31?,32+/m1/s1
InChIKey
QJBIJTCAZKVMBH-WIMAMGJHSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-[(4-methyloxolan-2-yl)methyl]-1,4-oxazepan-7-yl]oxymethyl]-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

559.3509 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.35818 233.7
[M+Na]+ 582.34012 234.8
[M-H]- 558.34362 241.9
[M+NH4]+ 577.38472 247.4
[M+K]+ 598.31406 231.9
[M+H-H2O]+ 542.34816 231.5
[M+HCOO]- 604.34910 234.7
[M+CH3COO]- 618.36475 237.8
[M+Na-2H]- 580.32557 222.5
[M]+ 559.35035 231.5
[M]- 559.35145 231.5
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.