CID 171116438

22-oxo-polypodine b

Structural Information

Molecular Formula
C27H42O8
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)(C(=O)CCC(C)(C)O)O)O
InChI
InChI=1S/C27H42O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-19,28-29,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,23+,24+,25+,26+,27+/m0/s1
InChIKey
NHSMZBFIOJSEKV-KXJWQHQMSA-N
Compound name
(2S,3R,5S,9R,10R,13R,14S,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.28796 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.29524 218.7
[M+Na]+ 517.27718 222.0
[M-H]- 493.28068 214.4
[M+NH4]+ 512.32178 234.3
[M+K]+ 533.25112 218.7
[M+H-H2O]+ 477.28522 218.3
[M+HCOO]- 539.28616 214.5
[M+CH3COO]- 553.30181 231.9
[M+Na-2H]- 515.26263 221.8
[M]+ 494.28741 215.3
[M]- 494.28851 215.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.