CID 9832100

D5ku4jgs7y

Structural Information

Molecular Formula
C20H26O2
SMILES
C[C@]12CC[C@@H]3C4=C(CC[C@]3([C@@H]1CC[C@@H]2O)C=C)C=C(C=C4)O
InChI
InChI=1S/C20H26O2/c1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h3-5,12,16-18,21-22H,1,6-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKey
NMCRWZRLOOYKTG-SWBPCFCJSA-N
Compound name
(8S,9S,13S,14S,17S)-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

298.19327 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.200546 173.8
[M+Na]+ 321.182488 180.7
[M-H]- 297.185994 176.5
[M+NH4]+ 316.227093 196.7
[M+K]+ 337.156428 173.4
[M+H-H2O]+ 281.190530 167.9
[M+HCOO]- 343.191471 184.8
[M+CH3COO]- 357.207121 183.3
[M+Na-2H]- 319.167936 175.8
[M]+ 298.19272142 168.0
[M]- 298.19381858 168.0
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