CID 131751401

Solanolone

Structural Information

Molecular Formula

C₁₅H₁₈O₅

SMILES

CC1=CC2=C(C=C1O)C(=O)C(C3C2C(C(CC3)O)O)O

InChI

InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3

InChIKey

MBBMNXMKZBEZIP-UHFFFAOYSA-N

Compound name

3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 278.11542 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.122696	160.3
[M+Na]+	301.104638	168.2
[M-H]-	277.108144	160.7
[M+NH4]+	296.149243	176.5
[M+K]+	317.078578	163.7
[M+H-H2O]+	261.112680	155.3
[M+HCOO]-	323.113621	171.4
[M+CH3COO]-	337.129271	195.5
[M+Na-2H]-	299.090086	161.6
[M]+	278.11487142	156.4
[M]-	278.11596858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe