CID 44423054

Anomanolide b

Structural Information

Molecular Formula
C28H40O8
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]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)O
InChI
InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)27(34)10-8-15-14-11-21(31)28(35)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)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+/m0/s1
InChIKey
YIUICDUSPHFGCI-BXVBWOAGSA-N
Compound name
(1R,4R,5R)-4-hydroxy-4,5-dimethyl-7-[(4S,5S,6S,8S,9S,10R,13S,14S,17S)-4,5,6,17-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]+ 505.279576 216.3
[M+Na]+ 527.261518 224.0
[M-H]- 503.265024 217.4
[M+NH4]+ 522.306123 237.7
[M+K]+ 543.235458 218.4
[M+H-H2O]+ 487.269560 212.7
[M+HCOO]- 549.270501 212.0
[M+CH3COO]- 563.286151 221.4
[M+Na-2H]- 525.246966 217.0
[M]+ 504.27175142 213.3
[M]- 504.27284858 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.