CID 44423099

Anomanolide a

Structural Information

Molecular Formula
C28H38O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)C[C@@H]6[C@]7([C@@]3(C(=O)C=C[C@@H]7O)C)O6
InChI
InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17?,18+,20-,21+,23+,24-,25-,26-,27-,28+/m0/s1
InChIKey
FKQUQCYOBZEPTK-RPRGQBGFSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R,4R,5R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.26175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 204.6
[M+Na]+ 509.25097 213.6
[M-H]- 485.25447 210.1
[M+NH4]+ 504.29557 221.9
[M+K]+ 525.22491 211.7
[M+H-H2O]+ 469.25901 201.4
[M+HCOO]- 531.25995 199.3
[M+CH3COO]- 545.27560 211.0
[M+Na-2H]- 507.23642 206.2
[M]+ 486.26120 207.5
[M]- 486.26230 207.5
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.