CID 51136538

(3s,5r,6r,7e)-3,5,6-trihydroxy-7-megastigmen-9-one

Structural Information

Molecular Formula
C13H22O4
SMILES
CC(=O)/C=C/C1(C(CC(CC1(C)O)O)(C)C)O
InChI
InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+
InChIKey
QASOACWKTAXFSE-AATRIKPKSA-N
Compound name
(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

242.15181 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.15909 152.0
[M+Na]+ 265.14103 159.4
[M-H]- 241.14453 151.9
[M+NH4]+ 260.18563 174.0
[M+K]+ 281.11497 157.0
[M+H-H2O]+ 225.14907 150.6
[M+HCOO]- 287.15001 166.6
[M+CH3COO]- 301.16566 186.6
[M+Na-2H]- 263.12648 155.2
[M]+ 242.15126 150.0
[M]- 242.15236 150.0
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