CID 73169084

Pachomonoside

Structural Information

Molecular Formula
C29H40O10
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CCC2C4=CC(=O)OC4)O)CC=C5[C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O
InChI
InChI=1S/C29H40O10/c1-27-7-5-19-20(29(27,36)9-6-18(27)15-10-22(32)37-13-15)3-2-16-11-17(4-8-28(16,19)14-31)38-26-25(35)24(34)23(33)21(12-30)39-26/h2,10,14,17-21,23-26,30,33-36H,3-9,11-13H2,1H3/t17-,18?,19-,20+,21+,23+,24-,25+,26+,27+,28+,29-/m0/s1
InChIKey
CFPNJUAQPQFPOD-AVBPFYDNSA-N
Compound name
(3S,8R,9S,10S,13R,14S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.26215 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26943 223.1
[M+Na]+ 571.25137 226.6
[M+NH4]+ 566.29597 230.6
[M+K]+ 587.22531 223.1
[M-H]- 547.25487 225.8
[M+Na-2H]- 569.23682 220.6
[M]+ 548.26160 224.1
[M]- 548.26270 224.1
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.