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 222.8
[M+Na]+ 547.28772 223.7
[M-H]- 523.29122 225.1
[M+NH4]+ 542.33232 231.4
[M+K]+ 563.26166 226.4
[M+H-H2O]+ 507.29576 219.2
[M+HCOO]- 569.29670 223.3
[M+CH3COO]- 583.31235 240.6
[M+Na-2H]- 545.27317 216.3
[M]+ 524.29795 219.6
[M]- 524.29905 219.6
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.