CID 10206893

Erinacine q

Structural Information

Molecular Formula
C27H42O8
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](CO4)O)O)O)CO)OC(=O)C
InChI
InChI=1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
InChIKey
BNEKFVWNEHVFNT-JGSLRZJPSA-N
Compound name
[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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

2
References

193
Patents

494.28796 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.29524 216.3
[M+Na]+ 517.27718 217.6
[M-H]- 493.28068 219.8
[M+NH4]+ 512.32178 226.6
[M+K]+ 533.25112 219.7
[M+H-H2O]+ 477.28522 212.4
[M+HCOO]- 539.28616 218.6
[M+CH3COO]- 553.30181 235.9
[M+Na-2H]- 515.26263 210.5
[M]+ 494.28741 212.4
[M]- 494.28851 212.4
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

patents stripe