CID 131751709

Sterebin a

Structural Information

Molecular Formula
C18H30O4
SMILES
CC(=O)/C=C/C1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C
InChI
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+
InChIKey
GUVJPXABQYFWPD-BQYQJAHWSA-N
Compound name
(E)-4-(2,3,4-trihydroxy-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

310.21442 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 171.5
[M+Na]+ 333.203638 178.0
[M-H]- 309.207144 171.4
[M+NH4]+ 328.248243 192.0
[M+K]+ 349.177578 174.3
[M+H-H2O]+ 293.211680 169.1
[M+HCOO]- 355.212621 181.0
[M+CH3COO]- 369.228271 202.6
[M+Na-2H]- 331.189086 172.0
[M]+ 310.21387142 167.9
[M]- 310.21496858 167.9
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.