CID 205247

Panoside

Structural Information

Molecular Formula
C29H44O10
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)CO)O)O)O
InChI
InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16-,17-,18+,19+,20-,22+,23-,24+,25+,26-,27+,28+,29?/m0/s1
InChIKey
ZHXZFMUKNSGMQD-QQDDHVCESA-N
Compound name
3-[(3S,5S,8R,9S,10R,11S,13R,17R)-11,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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
1
Annotation Hits

0
References

0
Patents

552.29346 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30074 227.2
[M+Na]+ 575.28268 228.5
[M-H]- 551.28618 230.4
[M+NH4]+ 570.32728 237.2
[M+K]+ 591.25662 226.8
[M+H-H2O]+ 535.29072 223.9
[M+HCOO]- 597.29166 220.9
[M+CH3COO]- 611.30731 230.0
[M+Na-2H]- 573.26813 221.7
[M]+ 552.29291 221.0
[M]- 552.29401 221.0
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.