CID 171120909

Ovoideal e

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=C([C@]2(CCC3[C@](C2=CC1=O)(CC[C@H](C3(C)C)O)C)O)C=C
InChI
InChI=1S/C20H28O3/c1-6-13-12(2)14(21)11-16-19(5)9-8-17(22)18(3,4)15(19)7-10-20(13,16)23/h6,11,15,17,22-23H,1,7-10H2,2-5H3/t15?,17-,19-,20+/m1/s1
InChIKey
QHBVEFZXLDZKEW-FPNZGKMQSA-N
Compound name
(4bR,7R,10aR)-1-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 173.1
[M+Na]+ 339.19308 181.7
[M-H]- 315.19658 175.6
[M+NH4]+ 334.23768 195.1
[M+K]+ 355.16702 176.4
[M+H-H2O]+ 299.20112 168.4
[M+HCOO]- 361.20206 183.8
[M+CH3COO]- 375.21771 207.5
[M+Na-2H]- 337.17853 175.9
[M]+ 316.20331 170.1
[M]- 316.20441 170.1
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.