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

1
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

patents stripe