CID 168007574

Erinacine q2

Structural Information

Molecular Formula
C28H44O9
SMILES
CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)OC(=O)C
InChI
InChI=1S/C28H44O9/c1-14(2)17-6-7-27(4)8-9-28(5)18(22(17)27)11-19(35-15(3)31)16(12-29)10-21(28)37-26-25(34)24(33)23(32)20(13-30)36-26/h10,14,18-21,23-26,29-30,32-34H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23-,24+,25-,26+,27-,28-/m1/s1
InChIKey
DKDHCPURWYANFN-ZHHQWEAXSA-N
Compound name
[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2985 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.30578 219.0
[M+Na]+ 547.28772 221.5
[M+NH4]+ 542.33232 223.5
[M+K]+ 563.26166 219.9
[M-H]- 523.29122 218.3
[M+Na-2H]- 545.27317 215.8
[M]+ 524.29795 218.8
[M]- 524.29905 218.8
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.