CID 171120469

Lophachinin c

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3([C@H](CC[C@@]([C@@H]3C[C@H]2O)(C)C(=O)O)O)C
InChI
InChI=1S/C20H28O4/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/h5-6,9,11,15-17,21-22H,7-8,10H2,1-4H3,(H,23,24)/t15-,16+,17+,19-,20-/m1/s1
InChIKey
VBGYFFVTLRYZMI-HDHSKVTNSA-N
Compound name
(1R,4S,4aS,9R,10aR)-4,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 179.3
[M+Na]+ 355.18798 185.4
[M-H]- 331.19148 180.0
[M+NH4]+ 350.23258 197.5
[M+K]+ 371.16192 181.4
[M+H-H2O]+ 315.19602 174.5
[M+HCOO]- 377.19696 187.9
[M+CH3COO]- 391.21261 208.6
[M+Na-2H]- 353.17343 179.7
[M]+ 332.19821 176.1
[M]- 332.19931 176.1
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.