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]+ 525.305776 222.8
[M+Na]+ 547.287718 223.7
[M-H]- 523.291224 225.1
[M+NH4]+ 542.332323 231.4
[M+K]+ 563.261658 226.4
[M+H-H2O]+ 507.295760 219.2
[M+HCOO]- 569.296701 223.3
[M+CH3COO]- 583.312351 240.6
[M+Na-2H]- 545.273166 216.3
[M]+ 524.29795142 219.6
[M]- 524.29904858 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.