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

2
Patents

536.2985 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.305776 225.1
[M+Na]+ 559.287718 227.2
[M-H]- 535.291224 229.7
[M+NH4]+ 554.332323 236.6
[M+K]+ 575.261658 225.1
[M+H-H2O]+ 519.295760 221.4
[M+HCOO]- 581.296701 220.1
[M+CH3COO]- 595.312351 228.7
[M+Na-2H]- 557.273166 219.1
[M]+ 536.29795142 218.8
[M]- 536.29904858 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.