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 227.1
[M+Na]+ 571.28772 230.0
[M-H]- 547.29122 233.3
[M+NH4]+ 566.33232 238.8
[M+K]+ 587.26166 228.4
[M+H-H2O]+ 531.29576 222.7
[M+HCOO]- 593.29670 224.8
[M+CH3COO]- 607.31235 231.5
[M+Na-2H]- 569.27317 221.7
[M]+ 548.29795 223.9
[M]- 548.29905 223.9
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.