CID 44423064

Anomanolide f

Structural Information

Molecular Formula
C28H40O8
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)CC[C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O
InChI
InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)28(35)21(31)11-16-14-7-10-27(34)20(30)6-5-19(29)25(27,3)15(14)8-9-24(16,28)2/h5-6,14-18,20-21,30-31,33-35H,7-13H2,1-4H3/t14-,15+,16+,17?,18-,20+,21-,23-,24+,25+,26+,27+,28-/m1/s1
InChIKey
IIXRXLFGAXOZNE-VOWCFRKOSA-N
Compound name
(1R,4R,5R)-4-hydroxy-4,5-dimethyl-7-[(4S,5R,8S,9S,10R,13S,14S,16R,17S)-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.2723 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.27958 216.3
[M+Na]+ 527.26152 224.0
[M-H]- 503.26502 217.4
[M+NH4]+ 522.30612 237.7
[M+K]+ 543.23546 218.4
[M+H-H2O]+ 487.26956 212.7
[M+HCOO]- 549.27050 212.0
[M+CH3COO]- 563.28615 221.4
[M+Na-2H]- 525.24697 217.0
[M]+ 504.27175 213.3
[M]- 504.27285 213.3
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.