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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 160.3
[M+Na]+ 301.10464 168.2
[M-H]- 277.10814 160.7
[M+NH4]+ 296.14924 176.5
[M+K]+ 317.07858 163.7
[M+H-H2O]+ 261.11268 155.3
[M+HCOO]- 323.11362 171.4
[M+CH3COO]- 337.12927 195.5
[M+Na-2H]- 299.09009 161.6
[M]+ 278.11487 156.4
[M]- 278.11597 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe