CID 12150498

116-58-5

Structural Information

Molecular Formula
C21H32O5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O
InChI
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
AWWCEQOCFFQUKS-LCGKLAOVSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

103
Patents

364.22498 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 186.8
[M+Na]+ 387.21420 192.5
[M+NH4]+ 382.25880 197.7
[M+K]+ 403.18814 184.5
[M-H]- 363.21770 186.0
[M+Na-2H]- 385.19965 187.3
[M]+ 364.22443 187.4
[M]- 364.22553 187.4
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