CID 171120983

Phyllane c

Structural Information

Molecular Formula
C20H26O3
SMILES
CC1=C([C@]2(CCC3[C@](C2=CC1=O)(CC[C@H](C3(C)C)O)C)O)C#C
InChI
InChI=1S/C20H26O3/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/h1,11,15,17,22-23H,7-10H2,2-5H3/t15?,17-,19-,20+/m1/s1
InChIKey
BVMUWDQYNICOIK-FPNZGKMQSA-N
Compound name
(4bR,7R,10aR)-1-ethynyl-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

314.1882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 176.1
[M+Na]+ 337.17742 188.9
[M-H]- 313.18092 178.2
[M+NH4]+ 332.22202 196.3
[M+K]+ 353.15136 178.1
[M+H-H2O]+ 297.18546 166.6
[M+HCOO]- 359.18640 182.9
[M+CH3COO]- 373.20205 212.0
[M+Na-2H]- 335.16287 178.1
[M]+ 314.18765 168.6
[M]- 314.18875 168.6
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.