CID 205115

Malloside

Structural Information

Molecular Formula
C29H44O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@H](C[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O
InChI
InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17-,18+,19+,20-,22+,23-,24+,25+,26-,27-,28+,29?/m0/s1
InChIKey
HFMLTKBZNAPPNY-YKZSPYGYSA-N
Compound name
3-[(3S,5S,8R,9S,10S,11S,13R,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

0
Patents

536.2985 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 225.1
[M+Na]+ 559.28772 227.2
[M-H]- 535.29122 229.7
[M+NH4]+ 554.33232 236.6
[M+K]+ 575.26166 225.1
[M+H-H2O]+ 519.29576 221.4
[M+HCOO]- 581.29670 220.1
[M+CH3COO]- 595.31235 228.7
[M+Na-2H]- 557.27317 219.1
[M]+ 536.29795 218.8
[M]- 536.29905 218.8
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.