CID 133065669

Acolongifloroside h

Structural Information

Molecular Formula
C30H44O9
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=CC(=O)OC6)C)C)O)O)OC)O
InChI
InChI=1S/C30H44O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11-12,15,18-22,24-27,31,33-35H,5-10,13-14H2,1-4H3/t15-,18-,19-,20+,21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1
InChIKey
HHEYVPHXOHTCJJ-NGZQZXLSSA-N
Compound name
3-[(1R,3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2985 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 225.2
[M+Na]+ 571.28772 229.9
[M+NH4]+ 566.33232 233.8
[M+K]+ 587.26166 225.6
[M-H]- 547.29122 229.2
[M+Na-2H]- 569.27317 223.2
[M]+ 548.29795 226.9
[M]- 548.29905 226.9
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.