CID 154699940

Ns00117659

Structural Information

Molecular Formula
C22H30O2
SMILES
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1[C@H](C[C@]2(C#C)O)O)CCC4=CCCC[C@H]34
InChI
InChI=1S/C22H30O2/c1-4-21-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(21)18(23)13-22(21,24)5-2/h2,8,16-20,23-24H,3-4,6-7,9-13H2,1H3/t16-,17+,18-,19+,20+,21-,22-/m0/s1
InChIKey
RWVQLLLACWCLQR-XITVERIXSA-N
Compound name
(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-15,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.22458 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 185.3
[M+Na]+ 349.21380 195.6
[M-H]- 325.21730 186.4
[M+NH4]+ 344.25840 205.1
[M+K]+ 365.18774 181.0
[M+H-H2O]+ 309.22184 174.9
[M+HCOO]- 371.22278 189.0
[M+CH3COO]- 385.23843 192.4
[M+Na-2H]- 347.19925 183.4
[M]+ 326.22403 172.9
[M]- 326.22513 172.9
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

No patent data available for this compound.