CID 44423065

Anomanolide d

Structural Information

Molecular Formula
C28H39ClO8
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]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)Cl
InChI
InChI=1S/C28H39ClO8/c1-23-11-16(17(12-23)37-22(33)26(23,4)34)27(35)21(32)10-15-13-9-18(29)28(36)20(31)6-5-19(30)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,18+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1
InChIKey
SHCLKNUPAXEEPB-XVCVBXNTSA-N
Compound name
(1R,4R,5R)-7-[(4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-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]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.23334 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.24062 218.7
[M+Na]+ 561.22256 227.8
[M-H]- 537.22606 220.2
[M+NH4]+ 556.26716 240.0
[M+K]+ 577.19650 221.4
[M+H-H2O]+ 521.23060 216.7
[M+HCOO]- 583.23154 210.7
[M+CH3COO]- 597.24719 224.1
[M+Na-2H]- 559.20801 219.1
[M]+ 538.23279 218.3
[M]- 538.23389 218.3
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.