CID 44423050

Anomanolide c

Structural Information

Molecular Formula
C28H38O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)O)C[C@@H]6[C@]7([C@@]3(C(=O)C=C[C@@H]7O)C)O6
InChI
InChI=1S/C28H38O8/c1-23-11-16(17(12-23)35-22(32)26(23,4)33)27(34)20(31)10-15-13-9-21-28(36-21)19(30)6-5-18(29)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-17,19-21,30-31,33-34H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,19+,20-,21-,23-,24+,25+,26+,27-,28-/m1/s1
InChIKey
GOPPAWBPZYOBMY-SALYPZEYSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,14R,15S,16S)-6,14,15-trihydroxy-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

502.25668 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.26396 206.6
[M+Na]+ 525.24590 215.8
[M-H]- 501.24940 211.1
[M+NH4]+ 520.29050 222.9
[M+K]+ 541.21984 214.0
[M+H-H2O]+ 485.25394 204.8
[M+HCOO]- 547.25488 199.8
[M+CH3COO]- 561.27053 212.7
[M+Na-2H]- 523.23135 208.6
[M]+ 502.25613 210.3
[M]- 502.25723 210.3
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.