CID 11566445

5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

Structural Information

Molecular Formula
C20H28O5
SMILES
CC(C)C1=C(C(=C2C(=C1)C(CC3C2(CCCC3(C)C)C(=O)O)O)O)O
InChI
InChI=1S/C20H28O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,13-14,21-23H,5-7,9H2,1-4H3,(H,24,25)
InChIKey
XMKKZBYHMFTMOJ-UHFFFAOYSA-N
Compound name
5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19366 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 182.0
[M+Na]+ 371.18288 188.3
[M-H]- 347.18638 181.5
[M+NH4]+ 366.22748 199.0
[M+K]+ 387.15682 184.5
[M+H-H2O]+ 331.19092 177.8
[M+HCOO]- 393.19186 189.1
[M+CH3COO]- 407.20751 210.2
[M+Na-2H]- 369.16833 181.7
[M]+ 348.19311 179.0
[M]- 348.19421 179.0
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

No patent data available for this compound.