CID 14396288

Sterebin d

Structural Information

Molecular Formula
C18H30O3
SMILES
CC(=O)/C=C/C1C2(CCCC(C2CC(C1(C)O)O)(C)C)C
InChI
InChI=1S/C18H30O3/c1-12(19)7-8-13-17(4)10-6-9-16(2,3)14(17)11-15(20)18(13,5)21/h7-8,13-15,20-21H,6,9-11H2,1-5H3/b8-7+
InChIKey
BQUAFPABUCARCY-BQYQJAHWSA-N
Compound name
(E)-4-(2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 168.9
[M+Na]+ 317.208698 175.0
[M-H]- 293.212204 170.0
[M+NH4]+ 312.253303 190.6
[M+K]+ 333.182638 171.4
[M+H-H2O]+ 277.216740 165.9
[M+HCOO]- 339.217681 179.9
[M+CH3COO]- 353.233331 201.4
[M+Na-2H]- 315.194146 170.1
[M]+ 294.21893142 165.2
[M]- 294.22002858 165.2
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