CID 162209

(+)-pisiferate

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O
InChI
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1
InChIKey
ATHWSPHADLLZSS-PXNSSMCTSA-N
Compound name
(4aR,10aS)-6-hydroxy-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

5
References

33
Patents

316.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 176.6
[M+Na]+ 339.19308 187.0
[M+NH4]+ 334.23768 187.4
[M+K]+ 355.16702 177.3
[M-H]- 315.19658 178.3
[M+Na-2H]- 337.17853 180.9
[M]+ 316.20331 178.8
[M]- 316.20441 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe