CID 13964915

10184-69-7

Structural Information

Molecular Formula
C21H26O4
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C
InChI
InChI=1S/C21H26O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,22,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
InChIKey
MATJXMUQVASJHW-ONKRVSLGSA-N
Compound name
(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

342.1831 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 182.9
[M+Na]+ 365.17232 190.0
[M-H]- 341.17582 185.5
[M+NH4]+ 360.21692 205.5
[M+K]+ 381.14626 184.2
[M+H-H2O]+ 325.18036 177.4
[M+HCOO]- 387.18130 192.7
[M+CH3COO]- 401.19695 192.0
[M+Na-2H]- 363.15777 185.0
[M]+ 342.18255 179.6
[M]- 342.18365 179.6
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.