CID 210007

16-desacetyl-16-anhydroacoschimperoside p

Structural Information

Molecular Formula
C30H44O8
SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)O)OC)O
InChI
InChI=1S/C30H44O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h9,13,16,18-19,21-22,24-27,32-34H,5-8,10-12,14-15H2,1-4H3
InChIKey
UZGHYQNGGUZHSY-UHFFFAOYSA-N
Compound name
3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.3036 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31088 223.9
[M+Na]+ 555.29282 229.2
[M+NH4]+ 550.33742 233.4
[M+K]+ 571.26676 223.9
[M-H]- 531.29632 228.7
[M+Na-2H]- 553.27827 222.8
[M]+ 532.30305 226.1
[M]- 532.30415 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.