CID 171120470

Lophachinin d

Structural Information

Molecular Formula
C20H26O4
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3([C@H](CC[C@@]([C@@H]3CC2=O)(C)C(=O)O)O)C
InChI
InChI=1S/C20H26O4/c1-11(2)12-5-6-14-13(9-12)15(21)10-16-19(3,18(23)24)8-7-17(22)20(14,16)4/h5-6,9,11,16-17,22H,7-8,10H2,1-4H3,(H,23,24)/t16-,17-,19+,20+/m0/s1
InChIKey
QMDOGLPMINAFHW-RAUXBKROSA-N
Compound name
(1R,4S,4aS,10aR)-4-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1831 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 176.9
[M+Na]+ 353.17232 183.7
[M-H]- 329.17582 179.0
[M+NH4]+ 348.21692 195.8
[M+K]+ 369.14626 179.8
[M+H-H2O]+ 313.18036 171.8
[M+HCOO]- 375.18130 187.3
[M+CH3COO]- 389.19695 210.1
[M+Na-2H]- 351.15777 177.8
[M]+ 330.18255 174.7
[M]- 330.18365 174.7
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.